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

C20H28ClN3O4 — CID 155971564

IUPACacetic acid;(1S,3R,4R)-4-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide
SMILESCC(=O)O.Cc1[nH]c2ccc(Cl)cc2c1CCNC(=O)[C@H]1CC[C@@H](N)[C@H](O)C1
InChIInChI=1S/C18H24ClN3O2.C2H4O2/c1-10-13(14-9-12(19)3-5-16(14)22-10)6-7-21-18(24)11-2-4-15(20)17(23)8-11;1-2(3)4/h3,5,9,11,15,17,22-23H,2,4,6-8,20H2,1H3,(H,21,24);1H3,(H,3,4)/t11-,15+,17+;/m0./s1
InChIKeyNGRWJXFXFPRTLG-FYCRXMNZSA-N
MW409.91 g/mol
LogP2.37
Rot. Bonds4

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

acetic acid;(1S,3R,4R)-4-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide (PubChem CID 155971564) has the molecular formula C20H28ClN3O4 and a molecular weight of 409.91 g/mol. Its IUPAC name is acetic acid;(1S,3R,4R)-4-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Nameacetic acid;(1S,3R,4R)-4-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide
PubChem CID155971564
Molecular FormulaC20H28ClN3O4
Molecular Weight409.91 g/mol
Exact Mass409.18
IUPAC Nameacetic acid;(1S,3R,4R)-4-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide
SMILESCC(=O)O.Cc1[nH]c2ccc(Cl)cc2c1CCNC(=O)[C@H]1CC[C@@H](N)[C@H](O)C1
InChIInChI=1S/C18H24ClN3O2.C2H4O2/c1-10-13(14-9-12(19)3-5-16(14)22-10)6-7-21-18(24)11-2-4-15(20)17(23)8-11;1-2(3)4/h3,5,9,11,15,17,22-23H,2,4,6-8,20H2,1H3,(H,21,24);1H3,(H,3,4)/t11-,15+,17+;/m0./s1
InChIKeyNGRWJXFXFPRTLG-FYCRXMNZSA-N
XLogP2.37
TPSA128.44 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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 acetic acid;(1S,3R,4R)-4-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide?
The IUPAC name of acetic acid;(1S,3R,4R)-4-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide (CID 155971564) is acetic acid;(1S,3R,4R)-4-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for acetic acid;(1S,3R,4R)-4-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for acetic acid;(1S,3R,4R)-4-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide is CC(=O)O.Cc1[nH]c2ccc(Cl)cc2c1CCNC(=O)[C@H]1CC[C@@H](N)[C@H](O)C1.
What is the InChIKey of acetic acid;(1S,3R,4R)-4-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide?
The InChIKey is NGRWJXFXFPRTLG-FYCRXMNZSA-N. The full InChI is InChI=1S/C18H24ClN3O2.C2H4O2/c1-10-13(14-9-12(19)3-5-16(14)22-10)6-7-21-18(24)11-2-4-15(20)17(23)8-11;1-2(3)4/h3,5,9,11,15,17,22-23H,2,4,6-8,20H2,1H3,(H,21,24);1H3,(H,3,4)/t11-,15+,17+;/m0./s1.
What are the key properties of acetic acid;(1S,3R,4R)-4-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide?
acetic acid;(1S,3R,4R)-4-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide has a molecular weight of 409.91 g/mol, XLogP of 2.37, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1S,3R,4R)-4-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 155971564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).