2-[3-(2-cyanoethenyl)carbazol-9-yl]-N-[(2S,3S)-1,3-dihydroxybutan-2-yl]acetamide

C21H21N3O3 — CID 135122053

IUPAC2-[3-(2-cyanoethenyl)carbazol-9-yl]-N-[(2S,3S)-1,3-dihydroxybutan-2-yl]acetamide
SMILESC[C@H](O)[C@H](CO)NC(=O)Cn1c2ccccc2c2cc(C=CC#N)ccc21
InChIInChI=1S/C21H21N3O3/c1-14(26)18(13-25)23-21(27)12-24-19-7-3-2-6-16(19)17-11-15(5-4-10-22)8-9-20(17)24/h2-9,11,14,18,25-26H,12-13H2,1H3,(H,23,27)/t14-,18-/m0/s1
InChIKeyICCMDPBNIJPGOH-KSSFIOAISA-N
MW363.42 g/mol
LogP2.19
Rot. Bonds6

About 2-[3-(2-cyanoethenyl)carbazol-9-yl]-N-[(2S,3S)-1,3-dihydroxybutan-2-yl]acetamide

2-[3-(2-cyanoethenyl)carbazol-9-yl]-N-[(2S,3S)-1,3-dihydroxybutan-2-yl]acetamide (PubChem CID 135122053) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[3-(2-cyanoethenyl)carbazol-9-yl]-N-[(2S,3S)-1,3-dihydroxybutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-(2-cyanoethenyl)carbazol-9-yl]-N-[(2S,3S)-1,3-dihydroxybutan-2-yl]acetamide
PubChem CID135122053
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-[3-(2-cyanoethenyl)carbazol-9-yl]-N-[(2S,3S)-1,3-dihydroxybutan-2-yl]acetamide
SMILESC[C@H](O)[C@H](CO)NC(=O)Cn1c2ccccc2c2cc(C=CC#N)ccc21
InChIInChI=1S/C21H21N3O3/c1-14(26)18(13-25)23-21(27)12-24-19-7-3-2-6-16(19)17-11-15(5-4-10-22)8-9-20(17)24/h2-9,11,14,18,25-26H,12-13H2,1H3,(H,23,27)/t14-,18-/m0/s1
InChIKeyICCMDPBNIJPGOH-KSSFIOAISA-N
XLogP2.19
TPSA98.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-cyanoethenyl)carbazol-9-yl]acetic acid
CID 76652102
3-(9-butylcarbazol-3-yl)prop-2-enenitrile
CID 174814508
(E)-N-ethyl-3-(9-ethylcarbazol-3-yl)prop-2-enamide
CID 55394225
(3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile
CID 171377802
2-(3-cyano-2-methylindol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 95203720
2-[(E)-3-(9-ethylcarbazol-3-yl)-1-phenylprop-2-enylidene]propanedinitrile
CID 102262296
2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]propanoic acid
CID 119225645
N-[1-(4-fluorophenyl)ethyl]-2-(9-oxoacridin-10-yl)acetamide
CID 46550695
[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[4,3-b]indol-5-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid
CID 165382014
[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid
CID 165382051
2-carbazol-9-yl-N-(2-hydroxyethyl)acetamide
CID 43509864
2-[(2Z)-2-[(9-ethylcarbazol-3-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 122398920

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanoethenyl)carbazol-9-yl]-N-[(2S,3S)-1,3-dihydroxybutan-2-yl]acetamide?
The IUPAC name of 2-[3-(2-cyanoethenyl)carbazol-9-yl]-N-[(2S,3S)-1,3-dihydroxybutan-2-yl]acetamide (CID 135122053) is 2-[3-(2-cyanoethenyl)carbazol-9-yl]-N-[(2S,3S)-1,3-dihydroxybutan-2-yl]acetamide.
What is the SMILES notation for 2-[3-(2-cyanoethenyl)carbazol-9-yl]-N-[(2S,3S)-1,3-dihydroxybutan-2-yl]acetamide?
The canonical SMILES for 2-[3-(2-cyanoethenyl)carbazol-9-yl]-N-[(2S,3S)-1,3-dihydroxybutan-2-yl]acetamide is C[C@H](O)[C@H](CO)NC(=O)Cn1c2ccccc2c2cc(C=CC#N)ccc21.
What is the InChIKey of 2-[3-(2-cyanoethenyl)carbazol-9-yl]-N-[(2S,3S)-1,3-dihydroxybutan-2-yl]acetamide?
The InChIKey is ICCMDPBNIJPGOH-KSSFIOAISA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14(26)18(13-25)23-21(27)12-24-19-7-3-2-6-16(19)17-11-15(5-4-10-22)8-9-20(17)24/h2-9,11,14,18,25-26H,12-13H2,1H3,(H,23,27)/t14-,18-/m0/s1.
What are the key properties of 2-[3-(2-cyanoethenyl)carbazol-9-yl]-N-[(2S,3S)-1,3-dihydroxybutan-2-yl]acetamide?
2-[3-(2-cyanoethenyl)carbazol-9-yl]-N-[(2S,3S)-1,3-dihydroxybutan-2-yl]acetamide has a molecular weight of 363.42 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyanoethenyl)carbazol-9-yl]-N-[(2S,3S)-1,3-dihydroxybutan-2-yl]acetamide is sourced from PubChem (CID 135122053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).