2-[2-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone

C33H26ClN3O3 — CID 58260014

IUPAC2-[2-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone
SMILESCOc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1cc2cc(CC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1
InChIInChI=1S/C33H26ClN3O3/c1-40-31-16-29-32(24-8-4-3-7-23(24)31)22(17-34)18-37(29)33(39)28-15-21-12-19(10-11-26(21)36-28)13-30(38)27-14-20-6-2-5-9-25(20)35-27/h2-12,14-16,22,35-36H,13,17-18H2,1H3/t22-/m1/s1
InChIKeyHHLWQJCPHNEXJA-JOCHJYFZSA-N
MW548.04 g/mol
LogP7.22
Rot. Bonds6

About 2-[2-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone

2-[2-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone (PubChem CID 58260014) has the molecular formula C33H26ClN3O3 and a molecular weight of 548.04 g/mol. Its IUPAC name is 2-[2-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone
PubChem CID58260014
Molecular FormulaC33H26ClN3O3
Molecular Weight548.04 g/mol
Exact Mass547.17
IUPAC Name2-[2-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone
SMILESCOc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1cc2cc(CC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1
InChIInChI=1S/C33H26ClN3O3/c1-40-31-16-29-32(24-8-4-3-7-23(24)31)22(17-34)18-37(29)33(39)28-15-21-12-19(10-11-26(21)36-28)13-30(38)27-14-20-6-2-5-9-25(20)35-27/h2-12,14-16,22,35-36H,13,17-18H2,1H3/t22-/m1/s1
InChIKeyHHLWQJCPHNEXJA-JOCHJYFZSA-N
XLogP7.22
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.04
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[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
[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
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
[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methylcarbamate
CID 10555418
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
[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate
CID 118641873
[(1S)-1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxy]-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 138716539
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
(5-amino-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 59365056
N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetamide
CID 10741465

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone?
The IUPAC name of 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) is 2-[2-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone.
What is the SMILES notation for 2-[2-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone?
The canonical SMILES for 2-[2-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone is COc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1cc2cc(CC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1.
What is the InChIKey of 2-[2-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone?
The InChIKey is HHLWQJCPHNEXJA-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H26ClN3O3/c1-40-31-16-29-32(24-8-4-3-7-23(24)31)22(17-34)18-37(29)33(39)28-15-21-12-19(10-11-26(21)36-28)13-30(38)27-14-20-6-2-5-9-25(20)35-27/h2-12,14-16,22,35-36H,13,17-18H2,1H3/t22-/m1/s1.
What are the key properties of 2-[2-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone?
2-[2-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone has a molecular weight of 548.04 g/mol, XLogP of 7.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone is sourced from PubChem (CID 58260014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).