2-chloro-4-[3-[[8-chloro-3-(hydroxymethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide

C31H31Cl2N3O4 — CID 59841122

About 2-chloro-4-[3-[[8-chloro-3-(hydroxymethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide

2-chloro-4-[3-[[8-chloro-3-(hydroxymethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide (PubChem CID 59841122) has the molecular formula C31H31Cl2N3O4 and a molecular weight of 580.51 g/mol. Its IUPAC name is 2-chloro-4-[3-[[8-chloro-3-(hydroxymethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[[8-chloro-3-(hydroxymethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide
• PubChem CID: 59841122
• Molecular Formula: C31H31Cl2N3O4
• Molecular Weight: 580.51 g/mol
• Exact Mass: 579.17
• IUPAC Name: 2-chloro-4-[3-[[8-chloro-3-(hydroxymethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-c2ccc(OC(C)C)c(C(=O)NC3(CO)CCc4[nH]c5c(Cl)cccc5c4C3)c2)cc1Cl
• InChI: InChI=1S/C31H31Cl2N3O4/c1-17(2)40-27-10-8-18(19-7-9-21(25(33)14-19)29(38)34-3)13-22(27)30(39)36-31(16-37)12-11-26-23(15-31)20-5-4-6-24(32)28(20)35-26/h4-10,13-14,17,35,37H,11-12,15-16H2,1-3H3,(H,34,38)(H,36,39)
• InChIKey: AYZGVFWBHBSALQ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 103.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.51
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[[8-chloro-3-(hydroxymethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide?

The IUPAC name of 2-chloro-4-[3-[[8-chloro-3-(hydroxymethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide (CID 59841122) is 2-chloro-4-[3-[[8-chloro-3-(hydroxymethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide.

What is the SMILES notation for 2-chloro-4-[3-[[8-chloro-3-(hydroxymethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide?

The canonical SMILES for 2-chloro-4-[3-[[8-chloro-3-(hydroxymethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc(OC(C)C)c(C(=O)NC3(CO)CCc4[nH]c5c(Cl)cccc5c4C3)c2)cc1Cl.

What is the InChIKey of 2-chloro-4-[3-[[8-chloro-3-(hydroxymethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide?

The InChIKey is AYZGVFWBHBSALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N3O4/c1-17(2)40-27-10-8-18(19-7-9-21(25(33)14-19)29(38)34-3)13-22(27)30(39)36-31(16-37)12-11-26-23(15-31)20-5-4-6-24(32)28(20)35-26/h4-10,13-14,17,35,37H,11-12,15-16H2,1-3H3,(H,34,38)(H,36,39).

What are the key properties of 2-chloro-4-[3-[[8-chloro-3-(hydroxymethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide?

2-chloro-4-[3-[[8-chloro-3-(hydroxymethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide has a molecular weight of 580.51 g/mol, XLogP of 5.94, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[[8-chloro-3-(hydroxymethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide is sourced from PubChem (CID 59841122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).