tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;bis(tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]carbamate);(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine

C155H176F8N20O21 — CID 158706112

About tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;bis(tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]carbamate);(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine

tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;bis(tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]carbamate);(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine (PubChem CID 158706112) has the molecular formula C155H176F8N20O21 and a molecular weight of 2807.22 g/mol. Its IUPAC name is tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;bis(tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]carbamate);(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;bis(tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]carbamate);(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 158706112
• Molecular Formula: C155H176F8N20O21
• Molecular Weight: 2807.22 g/mol
• Exact Mass: 2805.32
• IUPAC Name: tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;bis(tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]carbamate);(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine
• SMILES: CC(C)(C)OC(=O)NC1CC=C(c2c[nH]c3ncccc23)CC1.CC(C)(C)OC(=O)NC1CCC(=O)CC1.CC(C)(C)OC(=O)NC1CCC(c2c[nH]c3ncccc23)CC1.CC(C)(C)OC(=O)NC1CCC(c2c[nH]c3ncccc23)CC1.CO/C=C/C=C(C(=O)OC)C(=O)OC.NCc1ccc(F)c(F)c1.O=C(CC1CCC(c2c[nH]c3ncccc23)CC1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(CC1CCC(c2c[nH]c3ncccc23)CC1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.c1cnc2[nH]ccc2c1
• InChI: InChI=1S/2C27H25F2N3O2.2C18H25N3O2.C18H23N3O2.C13H9F2NO3.C11H19NO3.C9H12O5.C7H7F2N.C7H6N2/c2*28-23-10-7-18(13-24(23)29)16-32-12-2-4-21(27(32)34)25(33)14-17-5-8-19(9-6-17)22-15-31-26-20(22)3-1-11-30-26;3*1-18(2,3)23-17(22)21-13-8-6-12(7-9-13)15-11-20-16-14(15)5-4-10-19-16;14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19;1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8;1-12-6-4-5-7(8(10)13-2)9(11)14-3;8-6-2-1-5(4-10)3-7(6)9;1-2-6-3-5-9-7(6)8-4-1/h2*1-4,7,10-13,15,17,19H,5-6,8-9,14,16H2,(H,30,31);2*4-5,10-13H,6-9H2,1-3H3,(H,19,20)(H,21,22);4-6,10-11,13H,7-9H2,1-3H3,(H,19,20)(H,21,22);1-6H,7H2,(H,18,19);8H,4-7H2,1-3H3,(H,12,14);4-6H,1-3H3;1-3H,4,10H2;1-5H,(H,8,9)/b;;;;;;;6-4+
• InChIKey: IIDBPJPIQPPMBN-QKSKERTDSA-N
• XLogP: 30.75
• TPSA: 567.76 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2807.22
LogP ≤ 5	30.75
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;bis(tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]carbamate);(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;bis(tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]carbamate);(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine (CID 158706112) is tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;bis(tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]carbamate);(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;bis(tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]carbamate);(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;bis(tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]carbamate);(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine is CC(C)(C)OC(=O)NC1CC=C(c2c[nH]c3ncccc23)CC1.CC(C)(C)OC(=O)NC1CCC(=O)CC1.CC(C)(C)OC(=O)NC1CCC(c2c[nH]c3ncccc23)CC1.CC(C)(C)OC(=O)NC1CCC(c2c[nH]c3ncccc23)CC1.CO/C=C/C=C(C(=O)OC)C(=O)OC.NCc1ccc(F)c(F)c1.O=C(CC1CCC(c2c[nH]c3ncccc23)CC1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(CC1CCC(c2c[nH]c3ncccc23)CC1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.c1cnc2[nH]ccc2c1.

What is the InChIKey of tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;bis(tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]carbamate);(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine?

The InChIKey is IIDBPJPIQPPMBN-QKSKERTDSA-N. The full InChI is InChI=1S/2C27H25F2N3O2.2C18H25N3O2.C18H23N3O2.C13H9F2NO3.C11H19NO3.C9H12O5.C7H7F2N.C7H6N2/c2*28-23-10-7-18(13-24(23)29)16-32-12-2-4-21(27(32)34)25(33)14-17-5-8-19(9-6-17)22-15-31-26-20(22)3-1-11-30-26;3*1-18(2,3)23-17(22)21-13-8-6-12(7-9-13)15-11-20-16-14(15)5-4-10-19-16;14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19;1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8;1-12-6-4-5-7(8(10)13-2)9(11)14-3;8-6-2-1-5(4-10)3-7(6)9;1-2-6-3-5-9-7(6)8-4-1/h2*1-4,7,10-13,15,17,19H,5-6,8-9,14,16H2,(H,30,31);2*4-5,10-13H,6-9H2,1-3H3,(H,19,20)(H,21,22);4-6,10-11,13H,7-9H2,1-3H3,(H,19,20)(H,21,22);1-6H,7H2,(H,18,19);8H,4-7H2,1-3H3,(H,12,14);4-6H,1-3H3;1-3H,4,10H2;1-5H,(H,8,9)/b;;;;;;;6-4+;;.

What are the key properties of tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;bis(tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]carbamate);(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine?

tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;bis(tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]carbamate);(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine has a molecular weight of 2807.22 g/mol, XLogP of 30.75, 27 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;bis(tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]carbamate);(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158706112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).