7-chloro-N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methoxy-1H-indole-2-carboxamide

C24H30ClN5O4 — CID 170026515

About 7-chloro-N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methoxy-1H-indole-2-carboxamide

7-chloro-N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methoxy-1H-indole-2-carboxamide (PubChem CID 170026515) has the molecular formula C24H30ClN5O4 and a molecular weight of 487.99 g/mol. Its IUPAC name is 7-chloro-N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methoxy-1H-indole-2-carboxamide
• PubChem CID: 170026515
• Molecular Formula: C24H30ClN5O4
• Molecular Weight: 487.99 g/mol
• Exact Mass: 487.20
• IUPAC Name: 7-chloro-N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cc(Cl)c2[nH]c(C(=O)NC(CC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc2c1
• InChI: InChI=1S/C24H30ClN5O4/c1-24(2,3)11-19(23(33)28-15(12-26)7-13-5-6-27-21(13)31)30-22(32)18-9-14-8-16(34-4)10-17(25)20(14)29-18/h8-10,13,15,19,29H,5-7,11H2,1-4H3,(H,27,31)(H,28,33)(H,30,32)/t13-,15-,19?/m0/s1
• InChIKey: MXUFJOMLQJPFRN-MEFJIFBHSA-N
• XLogP: 2.90
• TPSA: 136.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.99
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methoxy-1H-indole-2-carboxamide?

The IUPAC name of 7-chloro-N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methoxy-1H-indole-2-carboxamide (CID 170026515) is 7-chloro-N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for 7-chloro-N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for 7-chloro-N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methoxy-1H-indole-2-carboxamide is COc1cc(Cl)c2[nH]c(C(=O)NC(CC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc2c1.

What is the InChIKey of 7-chloro-N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methoxy-1H-indole-2-carboxamide?

The InChIKey is MXUFJOMLQJPFRN-MEFJIFBHSA-N. The full InChI is InChI=1S/C24H30ClN5O4/c1-24(2,3)11-19(23(33)28-15(12-26)7-13-5-6-27-21(13)31)30-22(32)18-9-14-8-16(34-4)10-17(25)20(14)29-18/h8-10,13,15,19,29H,5-7,11H2,1-4H3,(H,27,31)(H,28,33)(H,30,32)/t13-,15-,19?/m0/s1.

What are the key properties of 7-chloro-N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methoxy-1H-indole-2-carboxamide?

7-chloro-N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methoxy-1H-indole-2-carboxamide has a molecular weight of 487.99 g/mol, XLogP of 2.90, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 170026515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).