[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-hydroxyethoxy)-1H-indol-2-yl]methanone

C24H21ClN2O4 — CID 56681888

IUPAC[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-hydroxyethoxy)-1H-indol-2-yl]methanone
SMILESO=C(c1cc2cc(OCCO)ccc2[nH]1)N1CC(CCl)c2c1cc(O)c1ccccc21
InChIInChI=1S/C24H21ClN2O4/c25-12-15-13-27(21-11-22(29)17-3-1-2-4-18(17)23(15)21)24(30)20-10-14-9-16(31-8-7-28)5-6-19(14)26-20/h1-6,9-11,15,26,28-29H,7-8,12-13H2
InChIKeyUEMUGINVCBKCRH-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.38
Rot. Bonds5

About [1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-hydroxyethoxy)-1H-indol-2-yl]methanone

[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-hydroxyethoxy)-1H-indol-2-yl]methanone (PubChem CID 56681888) has the molecular formula C24H21ClN2O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is [1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-hydroxyethoxy)-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-hydroxyethoxy)-1H-indol-2-yl]methanone
PubChem CID56681888
Molecular FormulaC24H21ClN2O4
Molecular Weight436.90 g/mol
Exact Mass436.12
IUPAC Name[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-hydroxyethoxy)-1H-indol-2-yl]methanone
SMILESO=C(c1cc2cc(OCCO)ccc2[nH]1)N1CC(CCl)c2c1cc(O)c1ccccc21
InChIInChI=1S/C24H21ClN2O4/c25-12-15-13-27(21-11-22(29)17-3-1-2-4-18(17)23(15)21)24(30)20-10-14-9-16(31-8-7-28)5-6-19(14)26-20/h1-6,9-11,15,26,28-29H,7-8,12-13H2
InChIKeyUEMUGINVCBKCRH-UHFFFAOYSA-N
XLogP4.38
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-(chloromethyl)-3-((5,6,7-trimethoxyindol-2-yl)carbonyl)-1,2-dihydro-3H-benz(e)indole
CID 391700
4-(2-Chlorophenyl)-8-[3-(Dimethylamino)propoxy]-9-Hydroxy-6-Methylpyrrolo[3,4-C]carbazole-1,3(2h,6h)-Dione
CID 9847909
[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-(5-methoxy-1H-indol-2-yl)methanone
CID 392735
1H-Benz[e]indol-5-amine,3-dihydro-N-methyl-3-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-
CID 392743
1-(chloromethyl)-3-[[5-[2-(dimethylamino)ethoxy]indol-2-yl]carbonyl]-5-nitro-1,2-dihydro-3H-benz[e]indole
CID 393068
5-amino-1-(chloromethyl)-3-[[5-[2-(dimethylamino)ethoxy]indol-2-yl]carbonyl]-1,2-dihydro-3H-benz[e]indole
CID 393070
Duocarmycin TM
CID 394851
5-acetamido-N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 9916539
[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
CID 10233712
DC1SMe
CID 10327248
5-acetamido-N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide
CID 10698704
Seco-cbi-indole
CID 11016947

Frequently Asked Questions

What is the IUPAC name of [1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-hydroxyethoxy)-1H-indol-2-yl]methanone?
The IUPAC name of [1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-hydroxyethoxy)-1H-indol-2-yl]methanone (CID 56681888) is [1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-hydroxyethoxy)-1H-indol-2-yl]methanone.
What is the SMILES notation for [1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-hydroxyethoxy)-1H-indol-2-yl]methanone?
The canonical SMILES for [1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-hydroxyethoxy)-1H-indol-2-yl]methanone is O=C(c1cc2cc(OCCO)ccc2[nH]1)N1CC(CCl)c2c1cc(O)c1ccccc21.
What is the InChIKey of [1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-hydroxyethoxy)-1H-indol-2-yl]methanone?
The InChIKey is UEMUGINVCBKCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4/c25-12-15-13-27(21-11-22(29)17-3-1-2-4-18(17)23(15)21)24(30)20-10-14-9-16(31-8-7-28)5-6-19(14)26-20/h1-6,9-11,15,26,28-29H,7-8,12-13H2.
What are the key properties of [1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-hydroxyethoxy)-1H-indol-2-yl]methanone?
[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-hydroxyethoxy)-1H-indol-2-yl]methanone has a molecular weight of 436.90 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-hydroxyethoxy)-1H-indol-2-yl]methanone is sourced from PubChem (CID 56681888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).