[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone

C32H30ClN3O5 — CID 58408664

IUPAC[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone
SMILESCc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2nc(-c3ccc(OCCOCCO)cc3)[nH]c2c1
InChIInChI=1S/C32H30ClN3O5/c1-19-3-2-4-24-28(38)16-27-30(29(19)24)22(17-33)18-36(27)32(39)21-7-10-25-26(15-21)35-31(34-25)20-5-8-23(9-6-20)41-14-13-40-12-11-37/h2-10,15-16,22,37-38H,11-14,17-18H2,1H3,(H,34,35)/t22-/m1/s1
InChIKeyLRUDFPIBFCPLPA-JOCHJYFZSA-N
MW572.06 g/mol
LogP5.77
Rot. Bonds9

About [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone

[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone (PubChem CID 58408664) has the molecular formula C32H30ClN3O5 and a molecular weight of 572.06 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone
PubChem CID58408664
Molecular FormulaC32H30ClN3O5
Molecular Weight572.06 g/mol
Exact Mass571.19
IUPAC Name[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone
SMILESCc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2nc(-c3ccc(OCCOCCO)cc3)[nH]c2c1
InChIInChI=1S/C32H30ClN3O5/c1-19-3-2-4-24-28(38)16-27-30(29(19)24)22(17-33)18-36(27)32(39)21-7-10-25-26(15-21)35-31(34-25)20-5-8-23(9-6-20)41-14-13-40-12-11-37/h2-10,15-16,22,37-38H,11-14,17-18H2,1H3,(H,34,35)/t22-/m1/s1
InChIKeyLRUDFPIBFCPLPA-JOCHJYFZSA-N
XLogP5.77
TPSA107.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.06
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 56681888
CID 56681888
CID 145967909
CID 145967909
CID 58338335
CID 58338335
CID 172420841
CID 172420841
CID 11751270
CID 11751270
CID 16720399
CID 16720399
CID 46240931
CID 46240931
CID 57146969
CID 57146969
CID 58018175
CID 58018175
CID 58408554
CID 58408554
CID 58408570
CID 58408570
CID 58408572
CID 58408572

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone?
The IUPAC name of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone (CID 58408664) is [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone.
What is the SMILES notation for [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone?
The canonical SMILES for [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone is Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2nc(-c3ccc(OCCOCCO)cc3)[nH]c2c1.
What is the InChIKey of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone?
The InChIKey is LRUDFPIBFCPLPA-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H30ClN3O5/c1-19-3-2-4-24-28(38)16-27-30(29(19)24)22(17-33)18-36(27)32(39)21-7-10-25-26(15-21)35-31(34-25)20-5-8-23(9-6-20)41-14-13-40-12-11-37/h2-10,15-16,22,37-38H,11-14,17-18H2,1H3,(H,34,35)/t22-/m1/s1.
What are the key properties of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone?
[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone has a molecular weight of 572.06 g/mol, XLogP of 5.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-3H-benzimidazol-5-yl]methanone is sourced from PubChem (CID 58408664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).