3-[1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide

C27H32N4O5S — CID 68791098

IUPAC3-[1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCOC[C@@H]4CCC(=O)N4)CC3)c[nH]c12
InChIInChI=1S/C27H32N4O5S/c28-27(33)23-15-20(18-4-2-1-3-5-18)14-22-24(16-29-26(22)23)19-8-10-31(11-9-19)37(34,35)13-12-36-17-21-6-7-25(32)30-21/h1-5,14-16,19,21,29H,6-13,17H2,(H2,28,33)(H,30,32)/t21-/m0/s1
InChIKeyVIKROZVATDSCBX-NRFANRHFSA-N
MW524.64 g/mol
LogP2.74
Rot. Bonds9

About 3-[1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide

3-[1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide (PubChem CID 68791098) has the molecular formula C27H32N4O5S and a molecular weight of 524.64 g/mol. Its IUPAC name is 3-[1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
PubChem CID68791098
Molecular FormulaC27H32N4O5S
Molecular Weight524.64 g/mol
Exact Mass524.21
IUPAC Name3-[1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCOC[C@@H]4CCC(=O)N4)CC3)c[nH]c12
InChIInChI=1S/C27H32N4O5S/c28-27(33)23-15-20(18-4-2-1-3-5-18)14-22-24(16-29-26(22)23)19-8-10-31(11-9-19)37(34,35)13-12-36-17-21-6-7-25(32)30-21/h1-5,14-16,19,21,29H,6-13,17H2,(H2,28,33)(H,30,32)/t21-/m0/s1
InChIKeyVIKROZVATDSCBX-NRFANRHFSA-N
XLogP2.74
TPSA134.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide?
The IUPAC name of 3-[1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide (CID 68791098) is 3-[1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide?
The canonical SMILES for 3-[1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide is NC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCOC[C@@H]4CCC(=O)N4)CC3)c[nH]c12.
What is the InChIKey of 3-[1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide?
The InChIKey is VIKROZVATDSCBX-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32N4O5S/c28-27(33)23-15-20(18-4-2-1-3-5-18)14-22-24(16-29-26(22)23)19-8-10-31(11-9-19)37(34,35)13-12-36-17-21-6-7-25(32)30-21/h1-5,14-16,19,21,29H,6-13,17H2,(H2,28,33)(H,30,32)/t21-/m0/s1.
What are the key properties of 3-[1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide?
3-[1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide has a molecular weight of 524.64 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide is sourced from PubChem (CID 68791098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).