4-acetamido-N-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide

C34H30ClN9O5 — CID 11534857

IUPAC4-acetamido-N-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3ccc4[nH]c(C(=O)N5CC(CCl)c6c5cc(O)c5ccccc65)cc4c3)n2)n1
InChIInChI=1S/C34H30ClN9O5/c1-17(45)36-27-15-42(2)31(39-27)33(48)41-28-16-43(3)30(40-28)32(47)37-20-8-9-23-18(10-20)11-24(38-23)34(49)44-14-19(13-35)29-22-7-5-4-6-21(22)26(46)12-25(29)44/h4-12,15-16,19,38,46H,13-14H2,1-3H3,(H,36,45)(H,37,47)(H,41,48)
InChIKeyVPFTWIBFCABYBW-UHFFFAOYSA-N
MW680.13 g/mol
LogP4.94
Rot. Bonds7

About 4-acetamido-N-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide

4-acetamido-N-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 11534857) has the molecular formula C34H30ClN9O5 and a molecular weight of 680.13 g/mol. Its IUPAC name is 4-acetamido-N-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-acetamido-N-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
PubChem CID11534857
Molecular FormulaC34H30ClN9O5
Molecular Weight680.13 g/mol
Exact Mass679.21
IUPAC Name4-acetamido-N-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3ccc4[nH]c(C(=O)N5CC(CCl)c6c5cc(O)c5ccccc65)cc4c3)n2)n1
InChIInChI=1S/C34H30ClN9O5/c1-17(45)36-27-15-42(2)31(39-27)33(48)41-28-16-43(3)30(40-28)32(47)37-20-8-9-23-18(10-20)11-24(38-23)34(49)44-14-19(13-35)29-22-7-5-4-6-21(22)26(46)12-25(29)44/h4-12,15-16,19,38,46H,13-14H2,1-3H3,(H,36,45)(H,37,47)(H,41,48)
InChIKeyVPFTWIBFCABYBW-UHFFFAOYSA-N
XLogP4.94
TPSA179.27 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.13
LogP ≤ 54.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 4-acetamido-N-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-acetamido-N-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (CID 11534857) is 4-acetamido-N-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-acetamido-N-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-acetamido-N-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3ccc4[nH]c(C(=O)N5CC(CCl)c6c5cc(O)c5ccccc65)cc4c3)n2)n1.
What is the InChIKey of 4-acetamido-N-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is VPFTWIBFCABYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN9O5/c1-17(45)36-27-15-42(2)31(39-27)33(48)41-28-16-43(3)30(40-28)32(47)37-20-8-9-23-18(10-20)11-24(38-23)34(49)44-14-19(13-35)29-22-7-5-4-6-21(22)26(46)12-25(29)44/h4-12,15-16,19,38,46H,13-14H2,1-3H3,(H,36,45)(H,37,47)(H,41,48).
What are the key properties of 4-acetamido-N-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
4-acetamido-N-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 680.13 g/mol, XLogP of 4.94, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 11534857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).