6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C25H32ClN5O4 — CID 162479043

IUPAC6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cc(Cl)cc2[nH]c(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12
InChIInChI=1S/C25H32ClN5O4/c1-25(2,3)12-20(24(34)29-16(13-27)8-14-6-5-7-28-22(14)32)31-23(33)19-11-17-18(30-19)9-15(26)10-21(17)35-4/h9-11,14,16,20,30H,5-8,12H2,1-4H3,(H,28,32)(H,29,34)(H,31,33)/t14-,16-,20-/m0/s1
InChIKeyYIPVFDYMOVSYQI-UVFQYZLESA-N
MW502.02 g/mol
LogP3.29
Rot. Bonds8

About 6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 162479043) has the molecular formula C25H32ClN5O4 and a molecular weight of 502.02 g/mol. Its IUPAC name is 6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
PubChem CID162479043
Molecular FormulaC25H32ClN5O4
Molecular Weight502.02 g/mol
Exact Mass501.21
IUPAC Name6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cc(Cl)cc2[nH]c(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12
InChIInChI=1S/C25H32ClN5O4/c1-25(2,3)12-20(24(34)29-16(13-27)8-14-6-5-7-28-22(14)32)31-23(33)19-11-17-18(30-19)9-15(26)10-21(17)35-4/h9-11,14,16,20,30H,5-8,12H2,1-4H3,(H,28,32)(H,29,34)(H,31,33)/t14-,16-,20-/m0/s1
InChIKeyYIPVFDYMOVSYQI-UVFQYZLESA-N
XLogP3.29
TPSA136.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.02
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 162479043) is 6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cc(Cl)cc2[nH]c(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12.
What is the InChIKey of 6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The InChIKey is YIPVFDYMOVSYQI-UVFQYZLESA-N. The full InChI is InChI=1S/C25H32ClN5O4/c1-25(2,3)12-20(24(34)29-16(13-27)8-14-6-5-7-28-22(14)32)31-23(33)19-11-17-18(30-19)9-15(26)10-21(17)35-4/h9-11,14,16,20,30H,5-8,12H2,1-4H3,(H,28,32)(H,29,34)(H,31,33)/t14-,16-,20-/m0/s1.
What are the key properties of 6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 502.02 g/mol, XLogP of 3.29, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 162479043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).