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

C26H25ClN2O3 — CID 11751270

IUPAC(5-butoxy-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
SMILESCCCCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)cc2c1
InChIInChI=1S/C26H25ClN2O3/c1-2-3-10-32-18-8-9-21-16(11-18)12-22(28-21)26(31)29-15-17(14-27)25-20-7-5-4-6-19(20)24(30)13-23(25)29/h4-9,11-13,17,28,30H,2-3,10,14-15H2,1H3/t17-/m1/s1
InChIKeyIOCFDRHYABFKDF-QGZVFWFLSA-N
MW448.95 g/mol
LogP6.19
Rot. Bonds6

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

(5-butoxy-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone (PubChem CID 11751270) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is (5-butoxy-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone.

Molecular Properties

Compound Name(5-butoxy-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
PubChem CID11751270
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95 g/mol
Exact Mass448.16
IUPAC Name(5-butoxy-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
SMILESCCCCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)cc2c1
InChIInChI=1S/C26H25ClN2O3/c1-2-3-10-32-18-8-9-21-16(11-18)12-22(28-21)26(31)29-15-17(14-27)25-20-7-5-4-6-19(20)24(30)13-23(25)29/h4-9,11-13,17,28,30H,2-3,10,14-15H2,1H3/t17-/m1/s1
InChIKeyIOCFDRHYABFKDF-QGZVFWFLSA-N
XLogP6.19
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-butoxy-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone?
The IUPAC name of (5-butoxy-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone (CID 11751270) is (5-butoxy-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone.
What is the SMILES notation for (5-butoxy-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone?
The canonical SMILES for (5-butoxy-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone is CCCCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)cc2c1.
What is the InChIKey of (5-butoxy-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone?
The InChIKey is IOCFDRHYABFKDF-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c1-2-3-10-32-18-8-9-21-16(11-18)12-22(28-21)26(31)29-15-17(14-27)25-20-7-5-4-6-19(20)24(30)13-23(25)29/h4-9,11-13,17,28,30H,2-3,10,14-15H2,1H3/t17-/m1/s1.
What are the key properties of (5-butoxy-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone?
(5-butoxy-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone has a molecular weight of 448.95 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butoxy-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone is sourced from PubChem (CID 11751270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).