tert-butyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]carbamate;4-(thionitrosomethyl)-1H-pyrrolo[2,3-b]pyridine

C45H56N8O4S2 — CID 157196120

IUPACtert-butyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]carbamate;4-(thionitrosomethyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCN(C(=O)OC(C)(C)C)c1cccc(CCC(=S)CCc2ccnc3[nH]ccc23)c1.CN(C(=O)OC(C)(C)C)c1cccc(CN)c1.S=NCc1ccnc2[nH]ccc12
InChIInChI=1S/C24H29N3O2S.C13H20N2O2.C8H7N3S/c1-24(2,3)29-23(28)27(4)19-7-5-6-17(16-19)8-10-20(30)11-9-18-12-14-25-22-21(18)13-15-26-22;1-13(2,3)17-12(16)15(4)11-7-5-6-10(8-11)9-14;12-11-5-6-1-3-9-8-7(6)2-4-10-8/h5-7,12-16H,8-11H2,1-4H3,(H,25,26);5-8H,9,14H2,1-4H3;1-4H,5H2,(H,9,10)
InChIKeyAQGQXLBGTBXGDM-UHFFFAOYSA-N
MW837.13 g/mol
LogP10.18
Rot. Bonds11

About tert-butyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]carbamate;4-(thionitrosomethyl)-1H-pyrrolo[2,3-b]pyridine

tert-butyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]carbamate;4-(thionitrosomethyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 157196120) has the molecular formula C45H56N8O4S2 and a molecular weight of 837.13 g/mol. Its IUPAC name is tert-butyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]carbamate;4-(thionitrosomethyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Nametert-butyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]carbamate;4-(thionitrosomethyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID157196120
Molecular FormulaC45H56N8O4S2
Molecular Weight837.13 g/mol
Exact Mass836.39
IUPAC Nametert-butyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]carbamate;4-(thionitrosomethyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCN(C(=O)OC(C)(C)C)c1cccc(CCC(=S)CCc2ccnc3[nH]ccc23)c1.CN(C(=O)OC(C)(C)C)c1cccc(CN)c1.S=NCc1ccnc2[nH]ccc12
InChIInChI=1S/C24H29N3O2S.C13H20N2O2.C8H7N3S/c1-24(2,3)29-23(28)27(4)19-7-5-6-17(16-19)8-10-20(30)11-9-18-12-14-25-22-21(18)13-15-26-22;1-13(2,3)17-12(16)15(4)11-7-5-6-10(8-11)9-14;12-11-5-6-1-3-9-8-7(6)2-4-10-8/h5-7,12-16H,8-11H2,1-4H3,(H,25,26);5-8H,9,14H2,1-4H3;1-4H,5H2,(H,9,10)
InChIKeyAQGQXLBGTBXGDM-UHFFFAOYSA-N
XLogP10.18
TPSA154.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.13
LogP ≤ 510.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]carbamate;4-(thionitrosomethyl)-1H-pyrrolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide
CID 11952607
1-(2-pyrrolidin-1-ylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 50925568
1-(3-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)phenyl)-3-phenylurea
CID 51000778
1-(2-cyclopentylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 51001177
1-(2-pyrrolidin-1-ylphenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67972044
1-(2-tert-butylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986343
1-phenyl-3-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986352
4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3-pyridin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162361974
tert-butyl N-[2-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]ethyl]carbamate
CID 44529829
tert-butyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate
CID 70682466
1-cyclopentyl-3-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
CID 76321211
1-(3-methylphenyl)-3-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
CID 76324828

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]carbamate;4-(thionitrosomethyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of tert-butyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]carbamate;4-(thionitrosomethyl)-1H-pyrrolo[2,3-b]pyridine (CID 157196120) is tert-butyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]carbamate;4-(thionitrosomethyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for tert-butyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]carbamate;4-(thionitrosomethyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for tert-butyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]carbamate;4-(thionitrosomethyl)-1H-pyrrolo[2,3-b]pyridine is CN(C(=O)OC(C)(C)C)c1cccc(CCC(=S)CCc2ccnc3[nH]ccc23)c1.CN(C(=O)OC(C)(C)C)c1cccc(CN)c1.S=NCc1ccnc2[nH]ccc12.
What is the InChIKey of tert-butyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]carbamate;4-(thionitrosomethyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is AQGQXLBGTBXGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S.C13H20N2O2.C8H7N3S/c1-24(2,3)29-23(28)27(4)19-7-5-6-17(16-19)8-10-20(30)11-9-18-12-14-25-22-21(18)13-15-26-22;1-13(2,3)17-12(16)15(4)11-7-5-6-10(8-11)9-14;12-11-5-6-1-3-9-8-7(6)2-4-10-8/h5-7,12-16H,8-11H2,1-4H3,(H,25,26);5-8H,9,14H2,1-4H3;1-4H,5H2,(H,9,10).
What are the key properties of tert-butyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]carbamate;4-(thionitrosomethyl)-1H-pyrrolo[2,3-b]pyridine?
tert-butyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]carbamate;4-(thionitrosomethyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 837.13 g/mol, XLogP of 10.18, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]carbamate;4-(thionitrosomethyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 157196120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).