N-[(2S)-1-[[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-chloro-7-fluoro-4-methoxy-1H-indole-2-carboxamide

C25H31ClFN5O5 — CID 166893073

About N-[(2S)-1-[[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-chloro-7-fluoro-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-chloro-7-fluoro-4-methoxy-1H-indole-2-carboxamide (PubChem CID 166893073) has the molecular formula C25H31ClFN5O5 and a molecular weight of 536.00 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-chloro-7-fluoro-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-chloro-7-fluoro-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 166893073
• Molecular Formula: C25H31ClFN5O5
• Molecular Weight: 536.00 g/mol
• Exact Mass: 535.20
• IUPAC Name: N-[(2S)-1-[[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-chloro-7-fluoro-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cc(Cl)c(F)c2[nH]c(C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]3CC(C)(C)NC3=O)C(N)=O)cc12
• InChI: InChI=1S/C25H31ClFN5O5/c1-25(2)10-12(22(34)32-25)7-15(21(28)33)30-23(35)16(6-11-4-5-11)31-24(36)17-8-13-18(37-3)9-14(26)19(27)20(13)29-17/h8-9,11-12,15-16,29H,4-7,10H2,1-3H3,(H2,28,33)(H,30,35)(H,31,36)(H,32,34)/t12-,15+,16+/m1/s1
• InChIKey: OXYWKQNPBYXLJC-KCXAZCMYSA-N
• XLogP: 2.14
• TPSA: 155.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.00
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-chloro-7-fluoro-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-chloro-7-fluoro-4-methoxy-1H-indole-2-carboxamide (CID 166893073) is N-[(2S)-1-[[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-chloro-7-fluoro-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-chloro-7-fluoro-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-chloro-7-fluoro-4-methoxy-1H-indole-2-carboxamide is COc1cc(Cl)c(F)c2[nH]c(C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]3CC(C)(C)NC3=O)C(N)=O)cc12.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-chloro-7-fluoro-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is OXYWKQNPBYXLJC-KCXAZCMYSA-N. The full InChI is InChI=1S/C25H31ClFN5O5/c1-25(2)10-12(22(34)32-25)7-15(21(28)33)30-23(35)16(6-11-4-5-11)31-24(36)17-8-13-18(37-3)9-14(26)19(27)20(13)29-17/h8-9,11-12,15-16,29H,4-7,10H2,1-3H3,(H2,28,33)(H,30,35)(H,31,36)(H,32,34)/t12-,15+,16+/m1/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-chloro-7-fluoro-4-methoxy-1H-indole-2-carboxamide?

N-[(2S)-1-[[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-chloro-7-fluoro-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 536.00 g/mol, XLogP of 2.14, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-amino-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-oxopropan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-chloro-7-fluoro-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 166893073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).