2-(3-chloro-4-methylanilino)-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone

C21H21ClN2O — CID 598743

IUPAC2-(3-chloro-4-methylanilino)-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
SMILESCc1ccc(NCC(=O)n2c3c(c4ccccc42)CCCC3)cc1Cl
InChIInChI=1S/C21H21ClN2O/c1-14-10-11-15(12-18(14)22)23-13-21(25)24-19-8-4-2-6-16(19)17-7-3-5-9-20(17)24/h2,4,6,8,10-12,23H,3,5,7,9,13H2,1H3
InChIKeyPPJNUCWKYIXNFE-UHFFFAOYSA-N
MW352.87 g/mol
LogP5.23
Rot. Bonds3

About 2-(3-chloro-4-methylanilino)-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone

2-(3-chloro-4-methylanilino)-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone (PubChem CID 598743) has the molecular formula C21H21ClN2O and a molecular weight of 352.87 g/mol. Its IUPAC name is 2-(3-chloro-4-methylanilino)-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-methylanilino)-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
PubChem CID598743
Molecular FormulaC21H21ClN2O
Molecular Weight352.87 g/mol
Exact Mass352.13
IUPAC Name2-(3-chloro-4-methylanilino)-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
SMILESCc1ccc(NCC(=O)n2c3c(c4ccccc42)CCCC3)cc1Cl
InChIInChI=1S/C21H21ClN2O/c1-14-10-11-15(12-18(14)22)23-13-21(25)24-19-8-4-2-6-16(19)17-7-3-5-9-20(17)24/h2,4,6,8,10-12,23H,3,5,7,9,13H2,1H3
InChIKeyPPJNUCWKYIXNFE-UHFFFAOYSA-N
XLogP5.23
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.87
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylanilino)-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The IUPAC name of 2-(3-chloro-4-methylanilino)-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone (CID 598743) is 2-(3-chloro-4-methylanilino)-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone.
What is the SMILES notation for 2-(3-chloro-4-methylanilino)-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The canonical SMILES for 2-(3-chloro-4-methylanilino)-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone is Cc1ccc(NCC(=O)n2c3c(c4ccccc42)CCCC3)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylanilino)-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The InChIKey is PPJNUCWKYIXNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O/c1-14-10-11-15(12-18(14)22)23-13-21(25)24-19-8-4-2-6-16(19)17-7-3-5-9-20(17)24/h2,4,6,8,10-12,23H,3,5,7,9,13H2,1H3.
What are the key properties of 2-(3-chloro-4-methylanilino)-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
2-(3-chloro-4-methylanilino)-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone has a molecular weight of 352.87 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylanilino)-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone is sourced from PubChem (CID 598743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).