N-[2-[[(2S)-4-(2,6-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-propan-2-ylamino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide

C29H32F2N4O6 — CID 163226918

About N-[2-[[(2S)-4-(2,6-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-propan-2-ylamino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide

N-[2-[[(2S)-4-(2,6-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-propan-2-ylamino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 163226918) has the molecular formula C29H32F2N4O6 and a molecular weight of 570.59 g/mol. Its IUPAC name is N-[2-[[(2S)-4-(2,6-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-propan-2-ylamino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-4-(2,6-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-propan-2-ylamino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 163226918
• Molecular Formula: C29H32F2N4O6
• Molecular Weight: 570.59 g/mol
• Exact Mass: 570.23
• IUPAC Name: N-[2-[[(2S)-4-(2,6-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-propan-2-ylamino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)NCC(=O)N(C(C)C)[C@@H](C[C@@H]3CCNC3=O)C(=O)COc3c(F)cccc3F)cc12
• InChI: InChI=1S/C29H32F2N4O6/c1-16(2)35(26(37)14-33-29(39)22-13-18-21(34-22)8-5-9-25(18)40-3)23(12-17-10-11-32-28(17)38)24(36)15-41-27-19(30)6-4-7-20(27)31/h4-9,13,16-17,23,34H,10-12,14-15H2,1-3H3,(H,32,38)(H,33,39)/t17-,23-/m0/s1
• InChIKey: FZKDUDXFJWNFOL-SBUREZEXSA-N
• XLogP: 2.96
• TPSA: 129.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.59
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-4-(2,6-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-propan-2-ylamino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[2-[[(2S)-4-(2,6-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-propan-2-ylamino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide (CID 163226918) is N-[2-[[(2S)-4-(2,6-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-propan-2-ylamino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[2-[[(2S)-4-(2,6-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-propan-2-ylamino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[2-[[(2S)-4-(2,6-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-propan-2-ylamino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)NCC(=O)N(C(C)C)[C@@H](C[C@@H]3CCNC3=O)C(=O)COc3c(F)cccc3F)cc12.

What is the InChIKey of N-[2-[[(2S)-4-(2,6-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-propan-2-ylamino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is FZKDUDXFJWNFOL-SBUREZEXSA-N. The full InChI is InChI=1S/C29H32F2N4O6/c1-16(2)35(26(37)14-33-29(39)22-13-18-21(34-22)8-5-9-25(18)40-3)23(12-17-10-11-32-28(17)38)24(36)15-41-27-19(30)6-4-7-20(27)31/h4-9,13,16-17,23,34H,10-12,14-15H2,1-3H3,(H,32,38)(H,33,39)/t17-,23-/m0/s1.

What are the key properties of N-[2-[[(2S)-4-(2,6-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-propan-2-ylamino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide?

N-[2-[[(2S)-4-(2,6-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-propan-2-ylamino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 570.59 g/mol, XLogP of 2.96, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-4-(2,6-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-propan-2-ylamino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 163226918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).