[1-(chloromethyl)-3-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate

C34H26ClN3O4 — CID 158467285

IUPAC[1-(chloromethyl)-3-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
SMILESCC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(CC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1
InChIInChI=1S/C34H26ClN3O4/c1-19(39)42-32-16-30-33(25-8-4-3-7-24(25)32)23(17-35)18-38(30)34(41)29-15-22-12-20(10-11-27(22)37-29)13-31(40)28-14-21-6-2-5-9-26(21)36-28/h2-12,14-16,23,36-37H,13,17-18H2,1H3
InChIKeyWNEAWVXZQJYSBJ-UHFFFAOYSA-N
MW576.05 g/mol
LogP7.14
Rot. Bonds6

About [1-(chloromethyl)-3-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate

[1-(chloromethyl)-3-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate (PubChem CID 158467285) has the molecular formula C34H26ClN3O4 and a molecular weight of 576.05 g/mol. Its IUPAC name is [1-(chloromethyl)-3-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate.

Molecular Properties

Compound Name[1-(chloromethyl)-3-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
PubChem CID158467285
Molecular FormulaC34H26ClN3O4
Molecular Weight576.05 g/mol
Exact Mass575.16
IUPAC Name[1-(chloromethyl)-3-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
SMILESCC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(CC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1
InChIInChI=1S/C34H26ClN3O4/c1-19(39)42-32-16-30-33(25-8-4-3-7-24(25)32)23(17-35)18-38(30)34(41)29-15-22-12-20(10-11-27(22)37-29)13-31(40)28-14-21-6-2-5-9-26(21)36-28/h2-12,14-16,23,36-37H,13,17-18H2,1H3
InChIKeyWNEAWVXZQJYSBJ-UHFFFAOYSA-N
XLogP7.14
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.05
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone
CID 58260014
[3-[5-[3-[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-2-oxopropyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 157300450
[(1S)-1-(chloromethyl)-3-[5-(2-oxopropyl)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 158700625
[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methylcarbamate
CID 10555418
[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate
CID 118641873
N-[2-[1-(chloromethyl)-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 155178479
N-[2-[(1S)-5-aminooxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 143806643
2-[2-[(11S)-11-(chloromethyl)-3-propylsulfanyl-2-oxa-4,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone
CID 161224256
tert-butyl N-[[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]carbamate
CID 24755111
N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetamide
CID 10741465
[3-[5-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3,4-thiadiazole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 146247532
(5-amino-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 59365056

Frequently Asked Questions

What is the IUPAC name of [1-(chloromethyl)-3-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The IUPAC name of [1-(chloromethyl)-3-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate (CID 158467285) is [1-(chloromethyl)-3-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate.
What is the SMILES notation for [1-(chloromethyl)-3-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The canonical SMILES for [1-(chloromethyl)-3-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate is CC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(CC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1.
What is the InChIKey of [1-(chloromethyl)-3-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The InChIKey is WNEAWVXZQJYSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26ClN3O4/c1-19(39)42-32-16-30-33(25-8-4-3-7-24(25)32)23(17-35)18-38(30)34(41)29-15-22-12-20(10-11-27(22)37-29)13-31(40)28-14-21-6-2-5-9-26(21)36-28/h2-12,14-16,23,36-37H,13,17-18H2,1H3.
What are the key properties of [1-(chloromethyl)-3-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate?
[1-(chloromethyl)-3-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate has a molecular weight of 576.05 g/mol, XLogP of 7.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(chloromethyl)-3-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate is sourced from PubChem (CID 158467285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).