tert-butyl N-[3-[[4-[[6-cyano-1-[(4-phenoxyphenyl)methyl]indole-2-carbonyl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate

C37H41N5O5 — CID 175842902

IUPACtert-butyl N-[3-[[4-[[6-cyano-1-[(4-phenoxyphenyl)methyl]indole-2-carbonyl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NC1CCC(NC(=O)c2cc3ccc(C#N)cc3n2Cc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C37H41N5O5/c1-37(2,3)47-36(45)39-20-19-34(43)40-28-13-15-29(16-14-28)41-35(44)33-22-27-12-9-26(23-38)21-32(27)42(33)24-25-10-17-31(18-11-25)46-30-7-5-4-6-8-30/h4-12,17-18,21-22,28-29H,13-16,19-20,24H2,1-3H3,(H,39,45)(H,40,43)(H,41,44)
InChIKeyXVEFOKCXNLANHE-UHFFFAOYSA-N
MW635.77 g/mol
LogP6.43
Rot. Bonds10

About tert-butyl N-[3-[[4-[[6-cyano-1-[(4-phenoxyphenyl)methyl]indole-2-carbonyl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[4-[[6-cyano-1-[(4-phenoxyphenyl)methyl]indole-2-carbonyl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate (PubChem CID 175842902) has the molecular formula C37H41N5O5 and a molecular weight of 635.77 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-[[6-cyano-1-[(4-phenoxyphenyl)methyl]indole-2-carbonyl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-[[6-cyano-1-[(4-phenoxyphenyl)methyl]indole-2-carbonyl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate
PubChem CID175842902
Molecular FormulaC37H41N5O5
Molecular Weight635.77 g/mol
Exact Mass635.31
IUPAC Nametert-butyl N-[3-[[4-[[6-cyano-1-[(4-phenoxyphenyl)methyl]indole-2-carbonyl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NC1CCC(NC(=O)c2cc3ccc(C#N)cc3n2Cc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C37H41N5O5/c1-37(2,3)47-36(45)39-20-19-34(43)40-28-13-15-29(16-14-28)41-35(44)33-22-27-12-9-26(23-38)21-32(27)42(33)24-25-10-17-31(18-11-25)46-30-7-5-4-6-8-30/h4-12,17-18,21-22,28-29H,13-16,19-20,24H2,1-3H3,(H,39,45)(H,40,43)(H,41,44)
InChIKeyXVEFOKCXNLANHE-UHFFFAOYSA-N
XLogP6.43
TPSA134.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[[4-[[6-cyano-1-[(4-phenoxyphenyl)methyl]indole-2-carbonyl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[4-[[6-cyano-1-(2-phenylethyl)indole-2-carbonyl]amino]piperidin-1-yl]ethyl]carbamate
CID 151702001
tert-butyl N-[2-[1-[1-[(3-aminophenyl)methyl]-6-cyanoindole-2-carbonyl]piperidin-4-yl]ethyl]carbamate
CID 150412030
tert-butyl N-[3-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 55945960
tert-butyl N-[3-(cyclopropylamino)-3-oxopropyl]carbamate
CID 24688554
tert-butyl N-[4-[[3-(3-bromophenoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamate
CID 66818961
tert-butyl N-[4-[[6-[(1R)-1-hydroxyethyl]-1-(naphthalen-1-ylmethyl)indole-2-carbonyl]amino]cyclohexyl]carbamate
CID 175842913
ethyl 4-[(1-benzylindole-2-carbonyl)amino]piperidine-1-carboxylate
CID 46491360
tert-butyl N-[[4-[3-[4-cyano-2-(trifluoromethyl)phenoxy]-5-(cyclohexylcarbamoyl)phenoxy]phenyl]methyl]carbamate
CID 91225022
tert-butyl 4-[(4-phenoxybenzoyl)amino]piperidine-1-carboxylate
CID 55985531
N-(4-aminocyclohexyl)-6-(N'-methylcarbamimidoyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide
CID 167341123
tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 146460523
tert-butyl N-[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919706

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-[[6-cyano-1-[(4-phenoxyphenyl)methyl]indole-2-carbonyl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-[[6-cyano-1-[(4-phenoxyphenyl)methyl]indole-2-carbonyl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate (CID 175842902) is tert-butyl N-[3-[[4-[[6-cyano-1-[(4-phenoxyphenyl)methyl]indole-2-carbonyl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-[[6-cyano-1-[(4-phenoxyphenyl)methyl]indole-2-carbonyl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-[[6-cyano-1-[(4-phenoxyphenyl)methyl]indole-2-carbonyl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NC1CCC(NC(=O)c2cc3ccc(C#N)cc3n2Cc2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of tert-butyl N-[3-[[4-[[6-cyano-1-[(4-phenoxyphenyl)methyl]indole-2-carbonyl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate?
The InChIKey is XVEFOKCXNLANHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O5/c1-37(2,3)47-36(45)39-20-19-34(43)40-28-13-15-29(16-14-28)41-35(44)33-22-27-12-9-26(23-38)21-32(27)42(33)24-25-10-17-31(18-11-25)46-30-7-5-4-6-8-30/h4-12,17-18,21-22,28-29H,13-16,19-20,24H2,1-3H3,(H,39,45)(H,40,43)(H,41,44).
What are the key properties of tert-butyl N-[3-[[4-[[6-cyano-1-[(4-phenoxyphenyl)methyl]indole-2-carbonyl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[4-[[6-cyano-1-[(4-phenoxyphenyl)methyl]indole-2-carbonyl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate has a molecular weight of 635.77 g/mol, XLogP of 6.43, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-[[6-cyano-1-[(4-phenoxyphenyl)methyl]indole-2-carbonyl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 175842902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).