(3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide

C28H34ClN5O3 — CID 166611612

IUPAC(3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide
SMILESCC1(C[C@H](C(=O)N1)C[C@@H](C#N)NC(=O)[C@@H]2CC3(CCCCC3)CN2C(=O)C4=CC5=C(N4)C(=CC=C5)Cl)C
InChIInChI=1S/C28H34ClN5O3/c1-27(2)13-18(24(35)33-27)11-19(15-30)31-25(36)22-14-28(9-4-3-5-10-28)16-34(22)26(37)21-12-17-7-6-8-20(29)23(17)32-21/h6-8,12,18-19,22,32H,3-5,9-11,13-14,16H2,1-2H3,(H,31,36)(H,33,35)/t18-,19+,22+/m1/s1
InChIKeyAIBZTXKVLNRZTP-DXIQSLLYSA-N
MW524.10 g/mol
LogP4.40
Rot. Bonds5

About (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide

(3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 166611612) has the molecular formula C28H34ClN5O3 and a molecular weight of 524.10 g/mol. Its IUPAC name is (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide
PubChem CID166611612
Molecular FormulaC28H34ClN5O3
Molecular Weight524.10 g/mol
Exact Mass523.24
IUPAC Name(3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide
SMILESCC1(C[C@H](C(=O)N1)C[C@@H](C#N)NC(=O)[C@@H]2CC3(CCCCC3)CN2C(=O)C4=CC5=C(N4)C(=CC=C5)Cl)C
InChIInChI=1S/C28H34ClN5O3/c1-27(2)13-18(24(35)33-27)11-19(15-30)31-25(36)22-14-28(9-4-3-5-10-28)16-34(22)26(37)21-12-17-7-6-8-20(29)23(17)32-21/h6-8,12,18-19,22,32H,3-5,9-11,13-14,16H2,1-2H3,(H,31,36)(H,33,35)/t18-,19+,22+/m1/s1
InChIKeyAIBZTXKVLNRZTP-DXIQSLLYSA-N
XLogP4.40
TPSA118.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity970

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.10
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide (CID 166611612) is (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide is CC1(C[C@H](C(=O)N1)C[C@@H](C#N)NC(=O)[C@@H]2CC3(CCCCC3)CN2C(=O)C4=CC5=C(N4)C(=CC=C5)Cl)C.
What is the InChIKey of (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is AIBZTXKVLNRZTP-DXIQSLLYSA-N. The full InChI is InChI=1S/C28H34ClN5O3/c1-27(2)13-18(24(35)33-27)11-19(15-30)31-25(36)22-14-28(9-4-3-5-10-28)16-34(22)26(37)21-12-17-7-6-8-20(29)23(17)32-21/h6-8,12,18-19,22,32H,3-5,9-11,13-14,16H2,1-2H3,(H,31,36)(H,33,35)/t18-,19+,22+/m1/s1.
What are the key properties of (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide?
(3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 524.10 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 166611612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).