N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methoxy-1H-indole-2-carboxamide

C32H25ClN4O4 — CID 11734454

IUPACN-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5CC(CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1
InChIInChI=1S/C32H25ClN4O4/c1-41-21-7-9-25-18(11-21)12-26(35-25)31(39)34-20-6-8-24-17(10-20)13-27(36-24)32(40)37-16-19(15-33)30-23-5-3-2-4-22(23)29(38)14-28(30)37/h2-14,19,35-36,38H,15-16H2,1H3,(H,34,39)
InChIKeyIOBAEBZQTPJLQF-UHFFFAOYSA-N
MW565.03 g/mol
LogP6.75
Rot. Bonds5

About N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methoxy-1H-indole-2-carboxamide

N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methoxy-1H-indole-2-carboxamide (PubChem CID 11734454) has the molecular formula C32H25ClN4O4 and a molecular weight of 565.03 g/mol. Its IUPAC name is N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methoxy-1H-indole-2-carboxamide
PubChem CID11734454
Molecular FormulaC32H25ClN4O4
Molecular Weight565.03 g/mol
Exact Mass564.16
IUPAC NameN-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5CC(CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1
InChIInChI=1S/C32H25ClN4O4/c1-41-21-7-9-25-18(11-21)12-26(35-25)31(39)34-20-6-8-24-17(10-20)13-27(36-24)32(40)37-16-19(15-33)30-23-5-3-2-4-22(23)29(38)14-28(30)37/h2-14,19,35-36,38H,15-16H2,1H3,(H,34,39)
InChIKeyIOBAEBZQTPJLQF-UHFFFAOYSA-N
XLogP6.75
TPSA110.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.03
LogP ≤ 56.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methoxy-1H-indole-2-carboxamide (CID 11734454) is N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methoxy-1H-indole-2-carboxamide is COc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5CC(CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1.
What is the InChIKey of N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methoxy-1H-indole-2-carboxamide?
The InChIKey is IOBAEBZQTPJLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN4O4/c1-41-21-7-9-25-18(11-21)12-26(35-25)31(39)34-20-6-8-24-17(10-20)13-27(36-24)32(40)37-16-19(15-33)30-23-5-3-2-4-22(23)29(38)14-28(30)37/h2-14,19,35-36,38H,15-16H2,1H3,(H,34,39).
What are the key properties of N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methoxy-1H-indole-2-carboxamide?
N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methoxy-1H-indole-2-carboxamide has a molecular weight of 565.03 g/mol, XLogP of 6.75, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 11734454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).