benzyl N-[1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate

C24H25FN4O2 — CID 138511741

IUPACbenzyl N-[1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
SMILESCc1[nH]c2c(C#N)cc(F)c(N3CCCC(NC(=O)OCc4ccccc4)C3)c2c1C
InChIInChI=1S/C24H25FN4O2/c1-15-16(2)27-22-18(12-26)11-20(25)23(21(15)22)29-10-6-9-19(13-29)28-24(30)31-14-17-7-4-3-5-8-17/h3-5,7-8,11,19,27H,6,9-10,13-14H2,1-2H3,(H,28,30)
InChIKeyWBRWUHVHMUTHQL-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.69
Rot. Bonds4

About benzyl N-[1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate

benzyl N-[1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate (PubChem CID 138511741) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is benzyl N-[1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
PubChem CID138511741
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Namebenzyl N-[1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
SMILESCc1[nH]c2c(C#N)cc(F)c(N3CCCC(NC(=O)OCc4ccccc4)C3)c2c1C
InChIInChI=1S/C24H25FN4O2/c1-15-16(2)27-22-18(12-26)11-20(25)23(21(15)22)29-10-6-9-19(13-29)28-24(30)31-14-17-7-4-3-5-8-17/h3-5,7-8,11,19,27H,6,9-10,13-14H2,1-2H3,(H,28,30)
InChIKeyWBRWUHVHMUTHQL-UHFFFAOYSA-N
XLogP4.69
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl 1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 44527460
Benzyl 1-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 44527461
Benzyl 1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 46227679
benzyl 4-(1H-indol-4-yl)-piperazine-1-carboxylate
CID 13236629
Ethyl 6-cyano-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 68164245
benzyl (6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)carbamate
CID 67206078
benzyl 1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate
CID 685827
benzyl (3R,4R)-4-fluoro-3-(2-phenyl-1H-indol-3-yl)piperidine-1-carboxylate
CID 101075494
benzyl N-[2-[2-(trifluoromethyl)-1H-indol-3-yl]ethyl]carbamate
CID 122366588
benzyl (1R,12R)-16-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-15-carboxylate
CID 135017627
[4-fluoro-3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate
CID 6734425
[3-(trifluoromethyl)phenyl]methyl N-[1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]carbamate
CID 6735771

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate?
The IUPAC name of benzyl N-[1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate (CID 138511741) is benzyl N-[1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate is Cc1[nH]c2c(C#N)cc(F)c(N3CCCC(NC(=O)OCc4ccccc4)C3)c2c1C.
What is the InChIKey of benzyl N-[1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate?
The InChIKey is WBRWUHVHMUTHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-15-16(2)27-22-18(12-26)11-20(25)23(21(15)22)29-10-6-9-19(13-29)28-24(30)31-14-17-7-4-3-5-8-17/h3-5,7-8,11,19,27H,6,9-10,13-14H2,1-2H3,(H,28,30).
What are the key properties of benzyl N-[1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate?
benzyl N-[1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate has a molecular weight of 420.49 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 138511741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).