1-[2-[(1S)-5-hydroxy-1-(2-iodoethyl)-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]ethanone

C26H23IN2O3 — CID 134285525

IUPAC1-[2-[(1S)-5-hydroxy-1-(2-iodoethyl)-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]ethanone
SMILESCC(=O)c1ccc2[nH]c(C(=O)N3C[C@@H](CCI)c4c3cc(O)c3cccc(C)c43)cc2c1
InChIInChI=1S/C26H23IN2O3/c1-14-4-3-5-19-23(31)12-22-25(24(14)19)17(8-9-27)13-29(22)26(32)21-11-18-10-16(15(2)30)6-7-20(18)28-21/h3-7,10-12,17,28,31H,8-9,13H2,1-2H3/t17-/m1/s1
InChIKeyHFOHIGZXOGFGDZ-QGZVFWFLSA-N
MW538.39 g/mol
LogP6.11
Rot. Bonds4

About 1-[2-[(1S)-5-hydroxy-1-(2-iodoethyl)-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]ethanone

1-[2-[(1S)-5-hydroxy-1-(2-iodoethyl)-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]ethanone (PubChem CID 134285525) has the molecular formula C26H23IN2O3 and a molecular weight of 538.39 g/mol. Its IUPAC name is 1-[2-[(1S)-5-hydroxy-1-(2-iodoethyl)-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(1S)-5-hydroxy-1-(2-iodoethyl)-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]ethanone
PubChem CID134285525
Molecular FormulaC26H23IN2O3
Molecular Weight538.39 g/mol
Exact Mass538.08
IUPAC Name1-[2-[(1S)-5-hydroxy-1-(2-iodoethyl)-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]ethanone
SMILESCC(=O)c1ccc2[nH]c(C(=O)N3C[C@@H](CCI)c4c3cc(O)c3cccc(C)c43)cc2c1
InChIInChI=1S/C26H23IN2O3/c1-14-4-3-5-19-23(31)12-22-25(24(14)19)17(8-9-27)13-29(22)26(32)21-11-18-10-16(15(2)30)6-7-20(18)28-21/h3-7,10-12,17,28,31H,8-9,13H2,1-2H3/t17-/m1/s1
InChIKeyHFOHIGZXOGFGDZ-QGZVFWFLSA-N
XLogP6.11
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.39
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S)-5-hydroxy-1-(2-iodoethyl)-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]ethanone?
The IUPAC name of 1-[2-[(1S)-5-hydroxy-1-(2-iodoethyl)-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]ethanone (CID 134285525) is 1-[2-[(1S)-5-hydroxy-1-(2-iodoethyl)-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[(1S)-5-hydroxy-1-(2-iodoethyl)-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]ethanone?
The canonical SMILES for 1-[2-[(1S)-5-hydroxy-1-(2-iodoethyl)-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]ethanone is CC(=O)c1ccc2[nH]c(C(=O)N3C[C@@H](CCI)c4c3cc(O)c3cccc(C)c43)cc2c1.
What is the InChIKey of 1-[2-[(1S)-5-hydroxy-1-(2-iodoethyl)-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]ethanone?
The InChIKey is HFOHIGZXOGFGDZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H23IN2O3/c1-14-4-3-5-19-23(31)12-22-25(24(14)19)17(8-9-27)13-29(22)26(32)21-11-18-10-16(15(2)30)6-7-20(18)28-21/h3-7,10-12,17,28,31H,8-9,13H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[2-[(1S)-5-hydroxy-1-(2-iodoethyl)-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]ethanone?
1-[2-[(1S)-5-hydroxy-1-(2-iodoethyl)-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]ethanone has a molecular weight of 538.39 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S)-5-hydroxy-1-(2-iodoethyl)-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]ethanone is sourced from PubChem (CID 134285525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).