5-[4-[[1-[amino(ethyl)amino]azetidin-3-yl]methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid

C21H23ClN4O3 — CID 151017511

IUPAC5-[4-[[1-[amino(ethyl)amino]azetidin-3-yl]methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid
SMILESCCN(N)N1CC(COc2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)C1
InChIInChI=1S/C21H23ClN4O3/c1-2-26(23)25-10-13(11-25)12-29-15-5-3-14(4-6-15)16-7-17-18(21(27)28)9-24-20(17)8-19(16)22/h3-9,13,24H,2,10-12,23H2,1H3,(H,27,28)
InChIKeyLXJXFALDWQYION-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.61
Rot. Bonds7

About 5-[4-[[1-[amino(ethyl)amino]azetidin-3-yl]methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid

5-[4-[[1-[amino(ethyl)amino]azetidin-3-yl]methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid (PubChem CID 151017511) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 5-[4-[[1-[amino(ethyl)amino]azetidin-3-yl]methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[1-[amino(ethyl)amino]azetidin-3-yl]methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid
PubChem CID151017511
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name5-[4-[[1-[amino(ethyl)amino]azetidin-3-yl]methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid
SMILESCCN(N)N1CC(COc2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)C1
InChIInChI=1S/C21H23ClN4O3/c1-2-26(23)25-10-13(11-25)12-29-15-5-3-14(4-6-15)16-7-17-18(21(27)28)9-24-20(17)8-19(16)22/h3-9,13,24H,2,10-12,23H2,1H3,(H,27,28)
InChIKeyLXJXFALDWQYION-UHFFFAOYSA-N
XLogP3.61
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-[4-(2-methoxyethoxy)phenyl]-1H-indole-3-carboxylic acid
CID 71765798
6-chloro-5-[4-(pyrrolidin-2-ylmethoxy)phenyl]-1H-indole-3-carboxylic acid
CID 123853411
6-chloro-5-[4-(2-piperazin-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid
CID 86698685
6-chloro-5-(4-methylphenyl)-1H-indole-3-carboxylic acid
CID 86698689
6-chloro-5-[4-[(1R,2R)-2-hydroxycyclopentyl]oxyphenyl]-1H-indole-3-carboxylic acid
CID 86698669
6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid
CID 71767830
6-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole-3-carboxylic acid
CID 129225366
6-chloro-5-[4-(1-hydroxycyclobutyl)-3-methoxyphenyl]-1H-indole-3-carboxylic acid
CID 71766241
5-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxy-3-pyridinyl]-6-chloro-1H-indole-3-carboxylic acid
CID 166011721
4-[3-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1H-indol-5-yl]benzonitrile
CID 164853233
[1-(4-bromo-2-methoxyphenyl)cyclobutyl]methanol;methyl 6-chloro-5-[4-[1-(hydroxymethyl)cyclobutyl]-3-methoxyphenyl]-1H-indole-3-carboxylate
CID 160691579
4-chloro-2-(4-ethoxyphenyl)benzoic acid
CID 107989630

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[amino(ethyl)amino]azetidin-3-yl]methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid?
The IUPAC name of 5-[4-[[1-[amino(ethyl)amino]azetidin-3-yl]methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid (CID 151017511) is 5-[4-[[1-[amino(ethyl)amino]azetidin-3-yl]methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[[1-[amino(ethyl)amino]azetidin-3-yl]methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-[4-[[1-[amino(ethyl)amino]azetidin-3-yl]methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid is CCN(N)N1CC(COc2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)C1.
What is the InChIKey of 5-[4-[[1-[amino(ethyl)amino]azetidin-3-yl]methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid?
The InChIKey is LXJXFALDWQYION-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-2-26(23)25-10-13(11-25)12-29-15-5-3-14(4-6-15)16-7-17-18(21(27)28)9-24-20(17)8-19(16)22/h3-9,13,24H,2,10-12,23H2,1H3,(H,27,28).
What are the key properties of 5-[4-[[1-[amino(ethyl)amino]azetidin-3-yl]methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid?
5-[4-[[1-[amino(ethyl)amino]azetidin-3-yl]methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid has a molecular weight of 414.89 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-[amino(ethyl)amino]azetidin-3-yl]methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid is sourced from PubChem (CID 151017511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).