N-[2-[1-(1-chloroethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide

C38H35ClN4O8 — CID 58860866

About N-[2-[1-(1-chloroethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide

N-[2-[1-(1-chloroethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide (PubChem CID 58860866) has the molecular formula C38H35ClN4O8 and a molecular weight of 711.17 g/mol. Its IUPAC name is N-[2-[1-(1-chloroethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-(1-chloroethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
• PubChem CID: 58860866
• Molecular Formula: C38H35ClN4O8
• Molecular Weight: 711.17 g/mol
• Exact Mass: 710.21
• IUPAC Name: N-[2-[1-(1-chloroethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
• SMILES: CC(Cl)C1CN(C(=O)c2cc3cc(NC(=O)c4cc5ccccc5[nH]4)ccc3[nH]2)c2cc(OC3OC(CO)C(O)C(O)C3O)c3ccccc3c21
• InChI: InChI=1S/C38H35ClN4O8/c1-18(39)24-16-43(29-15-30(22-7-3-4-8-23(22)32(24)29)50-38-35(47)34(46)33(45)31(17-44)51-38)37(49)28-14-20-12-21(10-11-26(20)42-28)40-36(48)27-13-19-6-2-5-9-25(19)41-27/h2-15,18,24,31,33-35,38,41-42,44-47H,16-17H2,1H3,(H,40,48)
• InChIKey: OTDYQVAGLGNBGZ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 180.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.17
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(1-chloroethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[2-[1-(1-chloroethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide (CID 58860866) is N-[2-[1-(1-chloroethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[2-[1-(1-chloroethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[2-[1-(1-chloroethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide is CC(Cl)C1CN(C(=O)c2cc3cc(NC(=O)c4cc5ccccc5[nH]4)ccc3[nH]2)c2cc(OC3OC(CO)C(O)C(O)C3O)c3ccccc3c21.

What is the InChIKey of N-[2-[1-(1-chloroethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?

The InChIKey is OTDYQVAGLGNBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClN4O8/c1-18(39)24-16-43(29-15-30(22-7-3-4-8-23(22)32(24)29)50-38-35(47)34(46)33(45)31(17-44)51-38)37(49)28-14-20-12-21(10-11-26(20)42-28)40-36(48)27-13-19-6-2-5-9-25(19)41-27/h2-15,18,24,31,33-35,38,41-42,44-47H,16-17H2,1H3,(H,40,48).

What are the key properties of N-[2-[1-(1-chloroethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?

N-[2-[1-(1-chloroethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide has a molecular weight of 711.17 g/mol, XLogP of 4.60, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(1-chloroethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 58860866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).