(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylic acid

C21H19ClN2O3 — CID 135149153

IUPAC(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylic acid
SMILESNc1ccc(COc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)O)cc1
InChIInChI=1S/C21H19ClN2O3/c22-10-14-11-24(21(25)26)18-9-19(16-3-1-2-4-17(16)20(14)18)27-12-13-5-7-15(23)8-6-13/h1-9,14H,10-12,23H2,(H,25,26)/t14-/m1/s1
InChIKeyIVLVMBIALSDIMF-CQSZACIVSA-N
MW382.85 g/mol
LogP4.82
Rot. Bonds4

About (1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylic acid

(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylic acid (PubChem CID 135149153) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is (1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylic acid.

Molecular Properties

Compound Name(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylic acid
PubChem CID135149153
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylic acid
SMILESNc1ccc(COc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)O)cc1
InChIInChI=1S/C21H19ClN2O3/c22-10-14-11-24(21(25)26)18-9-19(16-3-1-2-4-17(16)20(14)18)27-12-13-5-7-15(23)8-6-13/h1-9,14H,10-12,23H2,(H,25,26)/t14-/m1/s1
InChIKeyIVLVMBIALSDIMF-CQSZACIVSA-N
XLogP4.82
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylic acid?
The IUPAC name of (1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylic acid (CID 135149153) is (1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylic acid.
What is the SMILES notation for (1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylic acid?
The canonical SMILES for (1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylic acid is Nc1ccc(COc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)O)cc1.
What is the InChIKey of (1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylic acid?
The InChIKey is IVLVMBIALSDIMF-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c22-10-14-11-24(21(25)26)18-9-19(16-3-1-2-4-17(16)20(14)18)27-12-13-5-7-15(23)8-6-13/h1-9,14H,10-12,23H2,(H,25,26)/t14-/m1/s1.
What are the key properties of (1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylic acid?
(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylic acid has a molecular weight of 382.85 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylic acid is sourced from PubChem (CID 135149153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).