[1-(chloromethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]azanium

C23H22ClN2O2+ — CID 147947071

IUPAC[1-(chloromethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]azanium
SMILESCOc1ccc(C=CC(=O)N2CC(CCl)c3c2cc([NH3+])c2ccccc32)cc1
InChIInChI=1S/C23H21ClN2O2/c1-28-17-9-6-15(7-10-17)8-11-22(27)26-14-16(13-24)23-19-5-3-2-4-18(19)20(25)12-21(23)26/h2-12,16H,13-14,25H2,1H3/p+1
InChIKeyIMWKRMJFEUPBBH-UHFFFAOYSA-O
MW393.89 g/mol
LogP4.10
Rot. Bonds4

About [1-(chloromethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]azanium

[1-(chloromethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]azanium (PubChem CID 147947071) has the molecular formula C23H22ClN2O2+ and a molecular weight of 393.89 g/mol. Its IUPAC name is [1-(chloromethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]azanium.

Molecular Properties

Compound Name[1-(chloromethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]azanium
PubChem CID147947071
Molecular FormulaC23H22ClN2O2+
Molecular Weight393.89 g/mol
Exact Mass393.14
IUPAC Name[1-(chloromethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]azanium
SMILESCOc1ccc(C=CC(=O)N2CC(CCl)c3c2cc([NH3+])c2ccccc32)cc1
InChIInChI=1S/C23H21ClN2O2/c1-28-17-9-6-15(7-10-17)8-11-22(27)26-14-16(13-24)23-19-5-3-2-4-18(19)20(25)12-21(23)26/h2-12,16H,13-14,25H2,1H3/p+1
InChIKeyIMWKRMJFEUPBBH-UHFFFAOYSA-O
XLogP4.10
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
(E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5470144
(E)-1-[(8S)-8-(chloromethyl)-1-[(dimethylamino)methyl]-4-hydroxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 100937900
(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
[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
(E)-1-[3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indol-1-yl]-4-(2-methoxyphenyl)but-2-en-1-one
CID 18401039
(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)prop-2-en-1-one
CID 46240716
[1-(chloromethyl)-5-hydroxy-8-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5-methoxy-1-benzoselenophen-2-yl)methanone
CID 71542121
[4-[(E)-3-(5-amino-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-3-oxoprop-1-enyl]phenyl]methyl-benzyl-dimethylazanium
CID 24949968
(2S)-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945237
(E)-3-(4-methoxyphenyl)-1-[(2R,5R)-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 1009678
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

Frequently Asked Questions

What is the IUPAC name of [1-(chloromethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]azanium?
The IUPAC name of [1-(chloromethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]azanium (CID 147947071) is [1-(chloromethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]azanium.
What is the SMILES notation for [1-(chloromethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]azanium?
The canonical SMILES for [1-(chloromethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]azanium is COc1ccc(C=CC(=O)N2CC(CCl)c3c2cc([NH3+])c2ccccc32)cc1.
What is the InChIKey of [1-(chloromethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]azanium?
The InChIKey is IMWKRMJFEUPBBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21ClN2O2/c1-28-17-9-6-15(7-10-17)8-11-22(27)26-14-16(13-24)23-19-5-3-2-4-18(19)20(25)12-21(23)26/h2-12,16H,13-14,25H2,1H3/p+1.
What are the key properties of [1-(chloromethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]azanium?
[1-(chloromethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]azanium has a molecular weight of 393.89 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(chloromethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]azanium is sourced from PubChem (CID 147947071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).