(1S,3R,4R)-3-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide

C17H22ClN3O2 — CID 155498993

IUPAC(1S,3R,4R)-3-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide
SMILESCc1[nH]c2ccc(Cl)cc2c1CCNC(=O)[C@H]1C[C@@H](N)[C@H](O)C1
InChIInChI=1S/C17H22ClN3O2/c1-9-12(13-8-11(18)2-3-15(13)21-9)4-5-20-17(23)10-6-14(19)16(22)7-10/h2-3,8,10,14,16,21-22H,4-7,19H2,1H3,(H,20,23)/t10-,14+,16+/m0/s1
InChIKeyFPTGLFWUUITSQY-DRZCJDIDSA-N
MW335.84 g/mol
LogP1.89
Rot. Bonds4

About (1S,3R,4R)-3-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide

(1S,3R,4R)-3-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide (PubChem CID 155498993) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is (1S,3R,4R)-3-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-3-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide
PubChem CID155498993
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name(1S,3R,4R)-3-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide
SMILESCc1[nH]c2ccc(Cl)cc2c1CCNC(=O)[C@H]1C[C@@H](N)[C@H](O)C1
InChIInChI=1S/C17H22ClN3O2/c1-9-12(13-8-11(18)2-3-15(13)21-9)4-5-20-17(23)10-6-14(19)16(22)7-10/h2-3,8,10,14,16,21-22H,4-7,19H2,1H3,(H,20,23)/t10-,14+,16+/m0/s1
InChIKeyFPTGLFWUUITSQY-DRZCJDIDSA-N
XLogP1.89
TPSA91.14 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-3-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide (CID 155498993) is (1S,3R,4R)-3-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-3-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-3-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide is Cc1[nH]c2ccc(Cl)cc2c1CCNC(=O)[C@H]1C[C@@H](N)[C@H](O)C1.
What is the InChIKey of (1S,3R,4R)-3-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide?
The InChIKey is FPTGLFWUUITSQY-DRZCJDIDSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-9-12(13-8-11(18)2-3-15(13)21-9)4-5-20-17(23)10-6-14(19)16(22)7-10/h2-3,8,10,14,16,21-22H,4-7,19H2,1H3,(H,20,23)/t10-,14+,16+/m0/s1.
What are the key properties of (1S,3R,4R)-3-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide?
(1S,3R,4R)-3-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide has a molecular weight of 335.84 g/mol, XLogP of 1.89, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide is sourced from PubChem (CID 155498993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).