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

C24H25FN4O2 — CID 121300360

IUPACbenzyl N-[(3S)-1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
SMILESCc1[nH]c2c(C#N)cc(F)c(N3CCC[C@H](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)/t19-/m0/s1
InChIKeyWBRWUHVHMUTHQL-IBGZPJMESA-N
MW420.49 g/mol
LogP4.69
Rot. Bonds4

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

benzyl N-[(3S)-1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate (PubChem CID 121300360) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is benzyl N-[(3S)-1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
PubChem CID121300360
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Namebenzyl N-[(3S)-1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
SMILESCc1[nH]c2c(C#N)cc(F)c(N3CCC[C@H](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)/t19-/m0/s1
InChIKeyWBRWUHVHMUTHQL-IBGZPJMESA-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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate (CID 121300360) is benzyl N-[(3S)-1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-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(N3CCC[C@H](NC(=O)OCc4ccccc4)C3)c2c1C.
What is the InChIKey of benzyl N-[(3S)-1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate?
The InChIKey is WBRWUHVHMUTHQL-IBGZPJMESA-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)/t19-/m0/s1.
What are the key properties of benzyl N-[(3S)-1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate?
benzyl N-[(3S)-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-[(3S)-1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 121300360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).