N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-1-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide

C23H27N5O3 — CID 169194015

IUPACN-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-1-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide
SMILESN#C[C@H](CN1CCCCC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C23H27N5O3/c24-13-17(14-28-10-4-3-7-21(28)29)25-22(30)19(11-15-8-9-15)27-23(31)20-12-16-5-1-2-6-18(16)26-20/h1-2,5-6,12,15,17,19,26H,3-4,7-11,14H2,(H,25,30)(H,27,31)/t17-,19+/m1/s1
InChIKeyKWWNFMMMUMIWPV-MJGOQNOKSA-N
MW421.50 g/mol
LogP2.09
Rot. Bonds8

About N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-1-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-1-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide (PubChem CID 169194015) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-1-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-1-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide
PubChem CID169194015
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC NameN-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-1-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide
SMILESN#C[C@H](CN1CCCCC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C23H27N5O3/c24-13-17(14-28-10-4-3-7-21(28)29)25-22(30)19(11-15-8-9-15)27-23(31)20-12-16-5-1-2-6-18(16)26-20/h1-2,5-6,12,15,17,19,26H,3-4,7-11,14H2,(H,25,30)(H,27,31)/t17-,19+/m1/s1
InChIKeyKWWNFMMMUMIWPV-MJGOQNOKSA-N
XLogP2.09
TPSA118.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-1-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-1-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide (CID 169194015) is N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-1-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-1-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-1-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide is N#C[C@H](CN1CCCCC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-1-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is KWWNFMMMUMIWPV-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H27N5O3/c24-13-17(14-28-10-4-3-7-21(28)29)25-22(30)19(11-15-8-9-15)27-23(31)20-12-16-5-1-2-6-18(16)26-20/h1-2,5-6,12,15,17,19,26H,3-4,7-11,14H2,(H,25,30)(H,27,31)/t17-,19+/m1/s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-1-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-1-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-1-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 169194015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).