[1-(chloromethyl)-5-hydroxy-8-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5-methoxy-1-benzoselenophen-2-yl)methanone

C24H20ClNO4Se — CID 71542121

IUPAC[1-(chloromethyl)-5-hydroxy-8-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5-methoxy-1-benzoselenophen-2-yl)methanone
SMILESCOc1ccc2[se]c(C(=O)N3CC(CCl)c4c3cc(O)c3ccc(OC)cc43)cc2c1
InChIInChI=1S/C24H20ClNO4Se/c1-29-15-4-6-21-13(7-15)8-22(31-21)24(28)26-12-14(11-25)23-18-9-16(30-2)3-5-17(18)20(27)10-19(23)26/h3-10,14,27H,11-12H2,1-2H3
InChIKeyFHEFFZLQGMHFDR-UHFFFAOYSA-N
MW500.84 g/mol
LogP4.76
Rot. Bonds4

About [1-(chloromethyl)-5-hydroxy-8-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5-methoxy-1-benzoselenophen-2-yl)methanone

[1-(chloromethyl)-5-hydroxy-8-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5-methoxy-1-benzoselenophen-2-yl)methanone (PubChem CID 71542121) has the molecular formula C24H20ClNO4Se and a molecular weight of 500.84 g/mol. Its IUPAC name is [1-(chloromethyl)-5-hydroxy-8-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5-methoxy-1-benzoselenophen-2-yl)methanone.

Molecular Properties

Compound Name[1-(chloromethyl)-5-hydroxy-8-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5-methoxy-1-benzoselenophen-2-yl)methanone
PubChem CID71542121
Molecular FormulaC24H20ClNO4Se
Molecular Weight500.84 g/mol
Exact Mass501.02
IUPAC Name[1-(chloromethyl)-5-hydroxy-8-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5-methoxy-1-benzoselenophen-2-yl)methanone
SMILESCOc1ccc2[se]c(C(=O)N3CC(CCl)c4c3cc(O)c3ccc(OC)cc43)cc2c1
InChIInChI=1S/C24H20ClNO4Se/c1-29-15-4-6-21-13(7-15)8-22(31-21)24(28)26-12-14(11-25)23-18-9-16(30-2)3-5-17(18)20(27)10-19(23)26/h3-10,14,27H,11-12H2,1-2H3
InChIKeyFHEFFZLQGMHFDR-UHFFFAOYSA-N
XLogP4.76
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.84
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-(dimethylamino)butan-2-one;1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-piperidin-1-ylbutan-2-one
CID 167689133
(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
(1R)-1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carbonitrile
CID 10648820
(2S)-2-[[8-(chloromethyl)-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 122213227
1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one
CID 154140456
(5-amino-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 59365056
6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]pyridine-2-carbaldehyde
CID 139435168
[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
8-(chloromethyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide
CID 122213229
(E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5470144
[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[6-[(1E)-1-(chloromethylidene)-5-hydroxy-2H-benzo[e]indole-3-carbonyl]-2-pyridinyl]methanone
CID 144891822
(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

Frequently Asked Questions

What is the IUPAC name of [1-(chloromethyl)-5-hydroxy-8-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5-methoxy-1-benzoselenophen-2-yl)methanone?
The IUPAC name of [1-(chloromethyl)-5-hydroxy-8-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5-methoxy-1-benzoselenophen-2-yl)methanone (CID 71542121) is [1-(chloromethyl)-5-hydroxy-8-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5-methoxy-1-benzoselenophen-2-yl)methanone.
What is the SMILES notation for [1-(chloromethyl)-5-hydroxy-8-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5-methoxy-1-benzoselenophen-2-yl)methanone?
The canonical SMILES for [1-(chloromethyl)-5-hydroxy-8-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5-methoxy-1-benzoselenophen-2-yl)methanone is COc1ccc2[se]c(C(=O)N3CC(CCl)c4c3cc(O)c3ccc(OC)cc43)cc2c1.
What is the InChIKey of [1-(chloromethyl)-5-hydroxy-8-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5-methoxy-1-benzoselenophen-2-yl)methanone?
The InChIKey is FHEFFZLQGMHFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO4Se/c1-29-15-4-6-21-13(7-15)8-22(31-21)24(28)26-12-14(11-25)23-18-9-16(30-2)3-5-17(18)20(27)10-19(23)26/h3-10,14,27H,11-12H2,1-2H3.
What are the key properties of [1-(chloromethyl)-5-hydroxy-8-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5-methoxy-1-benzoselenophen-2-yl)methanone?
[1-(chloromethyl)-5-hydroxy-8-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5-methoxy-1-benzoselenophen-2-yl)methanone has a molecular weight of 500.84 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(chloromethyl)-5-hydroxy-8-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5-methoxy-1-benzoselenophen-2-yl)methanone is sourced from PubChem (CID 71542121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).