benzyl N-[(3S)-1-(7-cyano-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate

C24H26N4O2 — CID 121300339

IUPACbenzyl N-[(3S)-1-(7-cyano-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
SMILESCc1[nH]c2c(C#N)ccc(N3CCC[C@H](NC(=O)OCc4ccccc4)C3)c2c1C
InChIInChI=1S/C24H26N4O2/c1-16-17(2)26-23-19(13-25)10-11-21(22(16)23)28-12-6-9-20(14-28)27-24(29)30-15-18-7-4-3-5-8-18/h3-5,7-8,10-11,20,26H,6,9,12,14-15H2,1-2H3,(H,27,29)/t20-/m0/s1
InChIKeyBJSMBQADKVEMBL-FQEVSTJZSA-N
MW402.50 g/mol
LogP4.55
Rot. Bonds4

About benzyl N-[(3S)-1-(7-cyano-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate

benzyl N-[(3S)-1-(7-cyano-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate (PubChem CID 121300339) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is benzyl N-[(3S)-1-(7-cyano-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-1-(7-cyano-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
PubChem CID121300339
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Namebenzyl N-[(3S)-1-(7-cyano-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
SMILESCc1[nH]c2c(C#N)ccc(N3CCC[C@H](NC(=O)OCc4ccccc4)C3)c2c1C
InChIInChI=1S/C24H26N4O2/c1-16-17(2)26-23-19(13-25)10-11-21(22(16)23)28-12-6-9-20(14-28)27-24(29)30-15-18-7-4-3-5-8-18/h3-5,7-8,10-11,20,26H,6,9,12,14-15H2,1-2H3,(H,27,29)/t20-/m0/s1
InChIKeyBJSMBQADKVEMBL-FQEVSTJZSA-N
XLogP4.55
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(3S)-1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
CID 121300360
benzyl N-[1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
CID 138511741
benzyl N-[(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)-1,2-dihydropyrimidin-4-yl]piperidin-3-yl]carbamate
CID 163849858
2,3-dimethyl-4-[3-(prop-2-ynoylamino)piperidin-1-yl]-1H-indole-7-carboxamide
CID 121294025
4-[3-(methanesulfonamido)piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide
CID 130416260
ethyl N-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]carbamate
CID 95306784
benzyl N-[1-(2-aminopropanoyl)piperidin-3-yl]carbamate
CID 77144045
benzyl N-[2-[[1-(4-methylphenyl)piperidin-3-yl]amino]cyclohexyl]carbamate
CID 123991953
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate
CID 66566590
benzyl N-[1-(4-chlorobenzoyl)piperidin-3-yl]carbamate
CID 68593392
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]carbamate
CID 66566796

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-1-(7-cyano-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-1-(7-cyano-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate (CID 121300339) is benzyl N-[(3S)-1-(7-cyano-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-1-(7-cyano-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-1-(7-cyano-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate is Cc1[nH]c2c(C#N)ccc(N3CCC[C@H](NC(=O)OCc4ccccc4)C3)c2c1C.
What is the InChIKey of benzyl N-[(3S)-1-(7-cyano-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate?
The InChIKey is BJSMBQADKVEMBL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-16-17(2)26-23-19(13-25)10-11-21(22(16)23)28-12-6-9-20(14-28)27-24(29)30-15-18-7-4-3-5-8-18/h3-5,7-8,10-11,20,26H,6,9,12,14-15H2,1-2H3,(H,27,29)/t20-/m0/s1.
What are the key properties of benzyl N-[(3S)-1-(7-cyano-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate?
benzyl N-[(3S)-1-(7-cyano-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate has a molecular weight of 402.50 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-1-(7-cyano-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 121300339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).