N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide

C36H38ClN5O3 — CID 57186965

About N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide

N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide (PubChem CID 57186965) has the molecular formula C36H38ClN5O3 and a molecular weight of 624.19 g/mol. Its IUPAC name is N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
• PubChem CID: 57186965
• Molecular Formula: C36H38ClN5O3
• Molecular Weight: 624.19 g/mol
• Exact Mass: 623.27
• IUPAC Name: N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
• SMILES: COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)C(C)=O
• InChI: InChI=1S/C36H38ClN5O3/c1-24(43)42(21-26-7-3-6-10-35(26)45-2)22-29(17-27-19-38-33-9-5-4-8-30(27)33)40-36(44)23-41-15-13-25(14-16-41)32-20-39-34-12-11-28(37)18-31(32)34/h3-13,18-20,29,38-39H,14-17,21-23H2,1-2H3,(H,40,44)
• InChIKey: JGZOKOSSCHJKIV-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 93.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.19
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide?

The IUPAC name of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide (CID 57186965) is N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide.

What is the SMILES notation for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide?

The canonical SMILES for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide is COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)C(C)=O.

What is the InChIKey of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide?

The InChIKey is JGZOKOSSCHJKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN5O3/c1-24(43)42(21-26-7-3-6-10-35(26)45-2)22-29(17-27-19-38-33-9-5-4-8-30(27)33)40-36(44)23-41-15-13-25(14-16-41)32-20-39-34-12-11-28(37)18-31(32)34/h3-13,18-20,29,38-39H,14-17,21-23H2,1-2H3,(H,40,44).

What are the key properties of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide?

N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide has a molecular weight of 624.19 g/mol, XLogP of 6.18, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide is sourced from PubChem (CID 57186965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).