(3S)-3-cyclopropyl-3-(1H-indol-7-ylmethylamino)propanoic acid

C15H18N2O2 — CID 166263969

IUPAC(3S)-3-cyclopropyl-3-(1H-indol-7-ylmethylamino)propanoic acid
SMILESO=C(O)C[C@H](NCc1cccc2cc[nH]c12)C1CC1
InChIInChI=1S/C15H18N2O2/c18-14(19)8-13(10-4-5-10)17-9-12-3-1-2-11-6-7-16-15(11)12/h1-3,6-7,10,13,16-17H,4-5,8-9H2,(H,18,19)/t13-/m0/s1
InChIKeyILQZJCBKGGQUSZ-ZDUSSCGKSA-N
MW258.32 g/mol
LogP2.51
Rot. Bonds6

About (3S)-3-cyclopropyl-3-(1H-indol-7-ylmethylamino)propanoic acid

(3S)-3-cyclopropyl-3-(1H-indol-7-ylmethylamino)propanoic acid (PubChem CID 166263969) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-(1H-indol-7-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-(1H-indol-7-ylmethylamino)propanoic acid
PubChem CID166263969
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(3S)-3-cyclopropyl-3-(1H-indol-7-ylmethylamino)propanoic acid
SMILESO=C(O)C[C@H](NCc1cccc2cc[nH]c12)C1CC1
InChIInChI=1S/C15H18N2O2/c18-14(19)8-13(10-4-5-10)17-9-12-3-1-2-11-6-7-16-15(11)12/h1-3,6-7,10,13,16-17H,4-5,8-9H2,(H,18,19)/t13-/m0/s1
InChIKeyILQZJCBKGGQUSZ-ZDUSSCGKSA-N
XLogP2.51
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1H-indol-7-ylmethylamino)propane-1,3-diol
CID 115655450
N-(1H-indol-7-ylmethyl)pentan-3-amine;hydrochloride
CID 115606795
N-(1H-indol-7-ylmethyl)-3,3-dimethylbutan-2-amine
CID 113234819
N-(1H-indol-7-ylmethyl)-4-methylpent-1-yn-3-amine
CID 114202006
3-(1H-indol-7-ylmethylamino)-4-methylpentan-1-ol
CID 103701053
N-(1H-indol-7-ylmethyl)-1,1-dioxothian-4-amine
CID 102909509
[1-(1H-indol-7-ylmethylamino)-4-methylcyclohexyl]methanol
CID 103925415
3-cyclopropyl-3-[(3-methoxyphenyl)methylamino]propanoic acid
CID 134162150
(3S)-3-(1H-indol-7-yl)butanoic acid
CID 96762196
(2R)-1-(1H-indol-7-ylmethylamino)propan-2-ol
CID 96903920
2-(1H-indol-7-ylmethylamino)-N-methylacetamide
CID 103640761
2-cyclobutyl-N-(1H-indol-7-ylmethyl)ethanamine
CID 103748737

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-(1H-indol-7-ylmethylamino)propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-(1H-indol-7-ylmethylamino)propanoic acid (CID 166263969) is (3S)-3-cyclopropyl-3-(1H-indol-7-ylmethylamino)propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-(1H-indol-7-ylmethylamino)propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-(1H-indol-7-ylmethylamino)propanoic acid is O=C(O)C[C@H](NCc1cccc2cc[nH]c12)C1CC1.
What is the InChIKey of (3S)-3-cyclopropyl-3-(1H-indol-7-ylmethylamino)propanoic acid?
The InChIKey is ILQZJCBKGGQUSZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N2O2/c18-14(19)8-13(10-4-5-10)17-9-12-3-1-2-11-6-7-16-15(11)12/h1-3,6-7,10,13,16-17H,4-5,8-9H2,(H,18,19)/t13-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-(1H-indol-7-ylmethylamino)propanoic acid?
(3S)-3-cyclopropyl-3-(1H-indol-7-ylmethylamino)propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-(1H-indol-7-ylmethylamino)propanoic acid is sourced from PubChem (CID 166263969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).