tert-butyl 4-chloro-2-[[[[1,5-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]imidazol-4-yl]-methylcarbamoyl]-formylamino]methyl]indole-1-carboxylate

C32H41ClN6O6 — CID 129269744

IUPACtert-butyl 4-chloro-2-[[[[1,5-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]imidazol-4-yl]-methylcarbamoyl]-formylamino]methyl]indole-1-carboxylate
SMILESCc1c(N(C)C(=O)N(C=O)Cc2cc3c(Cl)cccc3n2C(=O)OC(C)(C)C)nc(C2=CCCN(C(=O)OC(C)(C)C)C2)n1C
InChIInChI=1S/C32H41ClN6O6/c1-20-26(34-27(35(20)8)21-12-11-15-37(17-21)29(42)44-31(2,3)4)36(9)28(41)38(19-40)18-22-16-23-24(33)13-10-14-25(23)39(22)30(43)45-32(5,6)7/h10,12-14,16,19H,11,15,17-18H2,1-9H3
InChIKeyCKHWJNQTAPHFRT-UHFFFAOYSA-N
MW641.17 g/mol
LogP6.36
Rot. Bonds5

About tert-butyl 4-chloro-2-[[[[1,5-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]imidazol-4-yl]-methylcarbamoyl]-formylamino]methyl]indole-1-carboxylate

tert-butyl 4-chloro-2-[[[[1,5-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]imidazol-4-yl]-methylcarbamoyl]-formylamino]methyl]indole-1-carboxylate (PubChem CID 129269744) has the molecular formula C32H41ClN6O6 and a molecular weight of 641.17 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[[[1,5-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]imidazol-4-yl]-methylcarbamoyl]-formylamino]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-2-[[[[1,5-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]imidazol-4-yl]-methylcarbamoyl]-formylamino]methyl]indole-1-carboxylate
PubChem CID129269744
Molecular FormulaC32H41ClN6O6
Molecular Weight641.17 g/mol
Exact Mass640.28
IUPAC Nametert-butyl 4-chloro-2-[[[[1,5-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]imidazol-4-yl]-methylcarbamoyl]-formylamino]methyl]indole-1-carboxylate
SMILESCc1c(N(C)C(=O)N(C=O)Cc2cc3c(Cl)cccc3n2C(=O)OC(C)(C)C)nc(C2=CCCN(C(=O)OC(C)(C)C)C2)n1C
InChIInChI=1S/C32H41ClN6O6/c1-20-26(34-27(35(20)8)21-12-11-15-37(17-21)29(42)44-31(2,3)4)36(9)28(41)38(19-40)18-22-16-23-24(33)13-10-14-25(23)39(22)30(43)45-32(5,6)7/h10,12-14,16,19H,11,15,17-18H2,1-9H3
InChIKeyCKHWJNQTAPHFRT-UHFFFAOYSA-N
XLogP6.36
TPSA119.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.17
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 4-chloro-2-[[[[1,5-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]imidazol-4-yl]-methylcarbamoyl]-formylamino]methyl]indole-1-carboxylate 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

tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-6-oxo-2H-purin-1-yl]methyl]indole-1-carboxylate
CID 167130898
tert-butyl 4-chloro-2-[[3-ethyl-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7-methyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
CID 137223250
tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
CID 137223060
tert-butyl 5-(3-amino-2,6-dimethyl-4-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146284987
tert-butyl 5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 71136196
tert-butyl 5-(1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164584630
tert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 169312691
tert-butyl 5-(1-methyl-2-oxo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166162669
tert-butyl 5-(5-hydroxy-7-oxo-8H-1,8-naphthyridin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171085553
tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
CID 129250092
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
CID 125449025
tert-butyl 5-(3-cyclononylimidazo[1,5-a]pyridin-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171543664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-[[[[1,5-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]imidazol-4-yl]-methylcarbamoyl]-formylamino]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 4-chloro-2-[[[[1,5-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]imidazol-4-yl]-methylcarbamoyl]-formylamino]methyl]indole-1-carboxylate (CID 129269744) is tert-butyl 4-chloro-2-[[[[1,5-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]imidazol-4-yl]-methylcarbamoyl]-formylamino]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-2-[[[[1,5-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]imidazol-4-yl]-methylcarbamoyl]-formylamino]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-2-[[[[1,5-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]imidazol-4-yl]-methylcarbamoyl]-formylamino]methyl]indole-1-carboxylate is Cc1c(N(C)C(=O)N(C=O)Cc2cc3c(Cl)cccc3n2C(=O)OC(C)(C)C)nc(C2=CCCN(C(=O)OC(C)(C)C)C2)n1C.
What is the InChIKey of tert-butyl 4-chloro-2-[[[[1,5-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]imidazol-4-yl]-methylcarbamoyl]-formylamino]methyl]indole-1-carboxylate?
The InChIKey is CKHWJNQTAPHFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN6O6/c1-20-26(34-27(35(20)8)21-12-11-15-37(17-21)29(42)44-31(2,3)4)36(9)28(41)38(19-40)18-22-16-23-24(33)13-10-14-25(23)39(22)30(43)45-32(5,6)7/h10,12-14,16,19H,11,15,17-18H2,1-9H3.
What are the key properties of tert-butyl 4-chloro-2-[[[[1,5-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]imidazol-4-yl]-methylcarbamoyl]-formylamino]methyl]indole-1-carboxylate?
tert-butyl 4-chloro-2-[[[[1,5-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]imidazol-4-yl]-methylcarbamoyl]-formylamino]methyl]indole-1-carboxylate has a molecular weight of 641.17 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-2-[[[[1,5-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]imidazol-4-yl]-methylcarbamoyl]-formylamino]methyl]indole-1-carboxylate is sourced from PubChem (CID 129269744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).