(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]propanamide;ethane

C30H39ClN4O5 — CID 143546057

About (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]propanamide;ethane

(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]propanamide;ethane (PubChem CID 143546057) has the molecular formula C30H39ClN4O5 and a molecular weight of 571.12 g/mol. Its IUPAC name is (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]propanamide;ethane.

Molecular Properties

• Compound Name: (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]propanamide;ethane
• PubChem CID: 143546057
• Molecular Formula: C30H39ClN4O5
• Molecular Weight: 571.12 g/mol
• Exact Mass: 570.26
• IUPAC Name: (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]propanamide;ethane
• SMILES: CC.COc1ccc2c(c1)c(CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NC(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C28H33ClN4O5.C2H6/c1-15(2)30-26(35)17(4)32-27(36)16(3)31-25(34)14-22-18(5)33(24-12-11-21(38-6)13-23(22)24)28(37)19-7-9-20(29)10-8-19;1-2/h7-13,15-17H,14H2,1-6H3,(H,30,35)(H,31,34)(H,32,36);1-2H3/t16-,17-;/m0./s1
• InChIKey: PEBHNOILPPMCIE-QJHJCNPRSA-N
• XLogP: 4.40
• TPSA: 118.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.12
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]propanamide;ethane?

The IUPAC name of (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]propanamide;ethane (CID 143546057) is (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]propanamide;ethane.

What is the SMILES notation for (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]propanamide;ethane?

The canonical SMILES for (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]propanamide;ethane is CC.COc1ccc2c(c1)c(CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NC(C)C)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]propanamide;ethane?

The InChIKey is PEBHNOILPPMCIE-QJHJCNPRSA-N. The full InChI is InChI=1S/C28H33ClN4O5.C2H6/c1-15(2)30-26(35)17(4)32-27(36)16(3)31-25(34)14-22-18(5)33(24-12-11-21(38-6)13-23(22)24)28(37)19-7-9-20(29)10-8-19;1-2/h7-13,15-17H,14H2,1-6H3,(H,30,35)(H,31,34)(H,32,36);1-2H3/t16-,17-;/m0./s1.

What are the key properties of (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]propanamide;ethane?

(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]propanamide;ethane has a molecular weight of 571.12 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]propanamide;ethane is sourced from PubChem (CID 143546057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).