1-(chloromethyl)-5-hydroxy-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-N-methyl-1,2-dihydrobenzo[e]indole-6-carboxamide

C33H26ClN5O4 — CID 71663703

IUPAC1-(chloromethyl)-5-hydroxy-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-N-methyl-1,2-dihydrobenzo[e]indole-6-carboxamide
SMILESCNC(=O)c1cccc2c3c(cc(O)c12)N(C(=O)c1cc2cc(NC(=O)c4cc5ccccc5[nH]4)ccc2[nH]1)CC3CCl
InChIInChI=1S/C33H26ClN5O4/c1-35-31(41)22-7-4-6-21-29-19(15-34)16-39(27(29)14-28(40)30(21)22)33(43)26-13-18-11-20(9-10-24(18)38-26)36-32(42)25-12-17-5-2-3-8-23(17)37-25/h2-14,19,37-38,40H,15-16H2,1H3,(H,35,41)(H,36,42)
InChIKeyQGRZBAWMGKFIFB-UHFFFAOYSA-N
MW592.06 g/mol
LogP6.10
Rot. Bonds5

About 1-(chloromethyl)-5-hydroxy-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-N-methyl-1,2-dihydrobenzo[e]indole-6-carboxamide

1-(chloromethyl)-5-hydroxy-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-N-methyl-1,2-dihydrobenzo[e]indole-6-carboxamide (PubChem CID 71663703) has the molecular formula C33H26ClN5O4 and a molecular weight of 592.06 g/mol. Its IUPAC name is 1-(chloromethyl)-5-hydroxy-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-N-methyl-1,2-dihydrobenzo[e]indole-6-carboxamide.

Molecular Properties

Compound Name1-(chloromethyl)-5-hydroxy-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-N-methyl-1,2-dihydrobenzo[e]indole-6-carboxamide
PubChem CID71663703
Molecular FormulaC33H26ClN5O4
Molecular Weight592.06 g/mol
Exact Mass591.17
IUPAC Name1-(chloromethyl)-5-hydroxy-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-N-methyl-1,2-dihydrobenzo[e]indole-6-carboxamide
SMILESCNC(=O)c1cccc2c3c(cc(O)c12)N(C(=O)c1cc2cc(NC(=O)c4cc5ccccc5[nH]4)ccc2[nH]1)CC3CCl
InChIInChI=1S/C33H26ClN5O4/c1-35-31(41)22-7-4-6-21-29-19(15-34)16-39(27(29)14-28(40)30(21)22)33(43)26-13-18-11-20(9-10-24(18)38-26)36-32(42)25-12-17-5-2-3-8-23(17)37-25/h2-14,19,37-38,40H,15-16H2,1H3,(H,35,41)(H,36,42)
InChIKeyQGRZBAWMGKFIFB-UHFFFAOYSA-N
XLogP6.10
TPSA130.32 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.06
LogP ≤ 56.10
H-Bond Donors ≤ 55
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 1-(chloromethyl)-5-hydroxy-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-N-methyl-1,2-dihydrobenzo[e]indole-6-carboxamide?
The IUPAC name of 1-(chloromethyl)-5-hydroxy-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-N-methyl-1,2-dihydrobenzo[e]indole-6-carboxamide (CID 71663703) is 1-(chloromethyl)-5-hydroxy-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-N-methyl-1,2-dihydrobenzo[e]indole-6-carboxamide.
What is the SMILES notation for 1-(chloromethyl)-5-hydroxy-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-N-methyl-1,2-dihydrobenzo[e]indole-6-carboxamide?
The canonical SMILES for 1-(chloromethyl)-5-hydroxy-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-N-methyl-1,2-dihydrobenzo[e]indole-6-carboxamide is CNC(=O)c1cccc2c3c(cc(O)c12)N(C(=O)c1cc2cc(NC(=O)c4cc5ccccc5[nH]4)ccc2[nH]1)CC3CCl.
What is the InChIKey of 1-(chloromethyl)-5-hydroxy-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-N-methyl-1,2-dihydrobenzo[e]indole-6-carboxamide?
The InChIKey is QGRZBAWMGKFIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClN5O4/c1-35-31(41)22-7-4-6-21-29-19(15-34)16-39(27(29)14-28(40)30(21)22)33(43)26-13-18-11-20(9-10-24(18)38-26)36-32(42)25-12-17-5-2-3-8-23(17)37-25/h2-14,19,37-38,40H,15-16H2,1H3,(H,35,41)(H,36,42).
What are the key properties of 1-(chloromethyl)-5-hydroxy-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-N-methyl-1,2-dihydrobenzo[e]indole-6-carboxamide?
1-(chloromethyl)-5-hydroxy-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-N-methyl-1,2-dihydrobenzo[e]indole-6-carboxamide has a molecular weight of 592.06 g/mol, XLogP of 6.10, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-5-hydroxy-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-N-methyl-1,2-dihydrobenzo[e]indole-6-carboxamide is sourced from PubChem (CID 71663703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).