[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]methyl-dimethyl-[(1-methyl-5-nitropyrrol-2-yl)methyl]azanium

C31H32ClN4O4+ — CID 57391230

IUPAC[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]methyl-dimethyl-[(1-methyl-5-nitropyrrol-2-yl)methyl]azanium
SMILESCn1c(C[N+](C)(C)Cc2ccc(/C=C/C(=O)N3CC(CCl)c4c3cc(O)c3ccccc43)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C31H31ClN4O4/c1-33-24(13-14-29(33)35(39)40)20-36(2,3)19-22-10-8-21(9-11-22)12-15-30(38)34-18-23(17-32)31-26-7-5-4-6-25(26)28(37)16-27(31)34/h4-16,23H,17-20H2,1-3H3/p+1/b15-12+
InChIKeyNNGASWAALMEXJF-NTCAYCPXSA-O
MW560.07 g/mol
LogP5.95
Rot. Bonds8

About [4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]methyl-dimethyl-[(1-methyl-5-nitropyrrol-2-yl)methyl]azanium

[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]methyl-dimethyl-[(1-methyl-5-nitropyrrol-2-yl)methyl]azanium (PubChem CID 57391230) has the molecular formula C31H32ClN4O4+ and a molecular weight of 560.07 g/mol. Its IUPAC name is [4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]methyl-dimethyl-[(1-methyl-5-nitropyrrol-2-yl)methyl]azanium.

Molecular Properties

Compound Name[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]methyl-dimethyl-[(1-methyl-5-nitropyrrol-2-yl)methyl]azanium
PubChem CID57391230
Molecular FormulaC31H32ClN4O4+
Molecular Weight560.07 g/mol
Exact Mass559.21
IUPAC Name[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]methyl-dimethyl-[(1-methyl-5-nitropyrrol-2-yl)methyl]azanium
SMILESCn1c(C[N+](C)(C)Cc2ccc(/C=C/C(=O)N3CC(CCl)c4c3cc(O)c3ccccc43)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C31H31ClN4O4/c1-33-24(13-14-29(33)35(39)40)20-36(2,3)19-22-10-8-21(9-11-22)12-15-30(38)34-18-23(17-32)31-26-7-5-4-6-25(26)28(37)16-27(31)34/h4-16,23H,17-20H2,1-3H3/p+1/b15-12+
InChIKeyNNGASWAALMEXJF-NTCAYCPXSA-O
XLogP5.95
TPSA88.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.07
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-[[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methyl-5-nitropyrrol-2-yl]methyl]-dimethylazanium
CID 24949974
[1-(chloromethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]azanium
CID 147947071
[4-[(E)-3-(5-amino-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-3-oxoprop-1-enyl]phenyl]methyl-benzyl-dimethylazanium
CID 24949968
(E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 10222287
1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one
CID 154140456
[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-2-yl]-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone
CID 138457646
(E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 10114945
(E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5470144
3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropanamide
CID 118254429
tert-butyl N-[3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate
CID 11800106
1-(chloromethyl)-N-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropyl]-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxamide
CID 118265307
[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(6-nitro-1H-indol-2-yl)methanone
CID 11373546

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]methyl-dimethyl-[(1-methyl-5-nitropyrrol-2-yl)methyl]azanium?
The IUPAC name of [4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]methyl-dimethyl-[(1-methyl-5-nitropyrrol-2-yl)methyl]azanium (CID 57391230) is [4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]methyl-dimethyl-[(1-methyl-5-nitropyrrol-2-yl)methyl]azanium.
What is the SMILES notation for [4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]methyl-dimethyl-[(1-methyl-5-nitropyrrol-2-yl)methyl]azanium?
The canonical SMILES for [4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]methyl-dimethyl-[(1-methyl-5-nitropyrrol-2-yl)methyl]azanium is Cn1c(C[N+](C)(C)Cc2ccc(/C=C/C(=O)N3CC(CCl)c4c3cc(O)c3ccccc43)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]methyl-dimethyl-[(1-methyl-5-nitropyrrol-2-yl)methyl]azanium?
The InChIKey is NNGASWAALMEXJF-NTCAYCPXSA-O. The full InChI is InChI=1S/C31H31ClN4O4/c1-33-24(13-14-29(33)35(39)40)20-36(2,3)19-22-10-8-21(9-11-22)12-15-30(38)34-18-23(17-32)31-26-7-5-4-6-25(26)28(37)16-27(31)34/h4-16,23H,17-20H2,1-3H3/p+1/b15-12+.
What are the key properties of [4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]methyl-dimethyl-[(1-methyl-5-nitropyrrol-2-yl)methyl]azanium?
[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]methyl-dimethyl-[(1-methyl-5-nitropyrrol-2-yl)methyl]azanium has a molecular weight of 560.07 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]methyl-dimethyl-[(1-methyl-5-nitropyrrol-2-yl)methyl]azanium is sourced from PubChem (CID 57391230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).