1-[(2S)-1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-(2-morpholin-4-ylethoxy)indole-2-carboxamide

C28H36N6O5 — CID 175871188

About 1-[(2S)-1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-(2-morpholin-4-ylethoxy)indole-2-carboxamide

1-[(2S)-1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-(2-morpholin-4-ylethoxy)indole-2-carboxamide (PubChem CID 175871188) has the molecular formula C28H36N6O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is 1-[(2S)-1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-(2-morpholin-4-ylethoxy)indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-(2-morpholin-4-ylethoxy)indole-2-carboxamide
• PubChem CID: 175871188
• Molecular Formula: C28H36N6O5
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.27
• IUPAC Name: 1-[(2S)-1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-(2-morpholin-4-ylethoxy)indole-2-carboxamide
• SMILES: N#CC(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)n1c(C(N)=O)cc2c(OCCN3CCOCC3)cccc21
• InChI: InChI=1S/C28H36N6O5/c29-17-20(15-19-6-7-31-27(19)36)32-28(37)24(14-18-4-5-18)34-22-2-1-3-25(21(22)16-23(34)26(30)35)39-13-10-33-8-11-38-12-9-33/h1-3,16,18-20,24H,4-15H2,(H2,30,35)(H,31,36)(H,32,37)/t19-,20?,24-/m0/s1
• InChIKey: APUPAKAAYPGXTL-DHFSANGXSA-N
• XLogP: 1.33
• TPSA: 151.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-(2-morpholin-4-ylethoxy)indole-2-carboxamide?

The IUPAC name of 1-[(2S)-1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-(2-morpholin-4-ylethoxy)indole-2-carboxamide (CID 175871188) is 1-[(2S)-1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-(2-morpholin-4-ylethoxy)indole-2-carboxamide.

What is the SMILES notation for 1-[(2S)-1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-(2-morpholin-4-ylethoxy)indole-2-carboxamide?

The canonical SMILES for 1-[(2S)-1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-(2-morpholin-4-ylethoxy)indole-2-carboxamide is N#CC(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)n1c(C(N)=O)cc2c(OCCN3CCOCC3)cccc21.

What is the InChIKey of 1-[(2S)-1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-(2-morpholin-4-ylethoxy)indole-2-carboxamide?

The InChIKey is APUPAKAAYPGXTL-DHFSANGXSA-N. The full InChI is InChI=1S/C28H36N6O5/c29-17-20(15-19-6-7-31-27(19)36)32-28(37)24(14-18-4-5-18)34-22-2-1-3-25(21(22)16-23(34)26(30)35)39-13-10-33-8-11-38-12-9-33/h1-3,16,18-20,24H,4-15H2,(H2,30,35)(H,31,36)(H,32,37)/t19-,20?,24-/m0/s1.

What are the key properties of 1-[(2S)-1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-(2-morpholin-4-ylethoxy)indole-2-carboxamide?

1-[(2S)-1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-(2-morpholin-4-ylethoxy)indole-2-carboxamide has a molecular weight of 536.63 g/mol, XLogP of 1.33, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-(2-morpholin-4-ylethoxy)indole-2-carboxamide is sourced from PubChem (CID 175871188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).