(2S)-N-cyclohexyl-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide

C20H25N3O3 — CID 6722942

IUPAC(2S)-N-cyclohexyl-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide
SMILESO=C(C=Cc1c[nH]c2ccccc12)N[C@@H](CO)C(=O)NC1CCCCC1
InChIInChI=1S/C20H25N3O3/c24-13-18(20(26)22-15-6-2-1-3-7-15)23-19(25)11-10-14-12-21-17-9-5-4-8-16(14)17/h4-5,8-12,15,18,21,24H,1-3,6-7,13H2,(H,22,26)(H,23,25)/t18-/m0/s1
InChIKeyQQLBYKBXVRTDCX-SFHVURJKSA-N
MW355.44 g/mol
LogP2.11
Rot. Bonds6

About (2S)-N-cyclohexyl-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide

(2S)-N-cyclohexyl-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide (PubChem CID 6722942) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide
PubChem CID6722942
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(2S)-N-cyclohexyl-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide
SMILESO=C(C=Cc1c[nH]c2ccccc12)N[C@@H](CO)C(=O)NC1CCCCC1
InChIInChI=1S/C20H25N3O3/c24-13-18(20(26)22-15-6-2-1-3-7-15)23-19(25)11-10-14-12-21-17-9-5-4-8-16(14)17/h4-5,8-12,15,18,21,24H,1-3,6-7,13H2,(H,22,26)(H,23,25)/t18-/m0/s1
InChIKeyQQLBYKBXVRTDCX-SFHVURJKSA-N
XLogP2.11
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-3-(1H-indol-3-yl)prop-2-enamide
CID 73338847
(2S)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]-N-(1,2,4-triazol-4-yl)propanamide
CID 6722936
(2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide
CID 6722946
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethenyl]prop-2-enamide
CID 54348960
N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)prop-2-enamide
CID 6722930
(2S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclooctyl-3-hydroxypropanamide
CID 6724103
N-cyclohexyl-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide
CID 3110641
(2S)-N-cyclooctyl-3-hydroxy-2-[(2-naphthalen-1-ylacetyl)amino]propanamide
CID 6724215
(Z)-2-cyano-N-cyclopentyl-3-(1H-indol-3-yl)prop-2-enamide
CID 23476689
N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 6722885
N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 26001788
phenyl N-[1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 3136694

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide?
The IUPAC name of (2S)-N-cyclohexyl-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide (CID 6722942) is (2S)-N-cyclohexyl-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide?
The canonical SMILES for (2S)-N-cyclohexyl-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide is O=C(C=Cc1c[nH]c2ccccc12)N[C@@H](CO)C(=O)NC1CCCCC1.
What is the InChIKey of (2S)-N-cyclohexyl-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide?
The InChIKey is QQLBYKBXVRTDCX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O3/c24-13-18(20(26)22-15-6-2-1-3-7-15)23-19(25)11-10-14-12-21-17-9-5-4-8-16(14)17/h4-5,8-12,15,18,21,24H,1-3,6-7,13H2,(H,22,26)(H,23,25)/t18-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide?
(2S)-N-cyclohexyl-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide has a molecular weight of 355.44 g/mol, XLogP of 2.11, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide is sourced from PubChem (CID 6722942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).