N-[(4-chlorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide

C23H25ClN2O — CID 110497639

IUPACN-[(4-chlorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
SMILESC=CCn1c(C(=O)NCc2ccc(Cl)cc2)c(C)c2cc(C(C)C)ccc21
InChIInChI=1S/C23H25ClN2O/c1-5-12-26-21-11-8-18(15(2)3)13-20(21)16(4)22(26)23(27)25-14-17-6-9-19(24)10-7-17/h5-11,13,15H,1,12,14H2,2-4H3,(H,25,27)
InChIKeyNGDBWMBJJRNMHR-UHFFFAOYSA-N
MW380.92 g/mol
LogP5.84
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide

N-[(4-chlorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide (PubChem CID 110497639) has the molecular formula C23H25ClN2O and a molecular weight of 380.92 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
PubChem CID110497639
Molecular FormulaC23H25ClN2O
Molecular Weight380.92 g/mol
Exact Mass380.17
IUPAC NameN-[(4-chlorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
SMILESC=CCn1c(C(=O)NCc2ccc(Cl)cc2)c(C)c2cc(C(C)C)ccc21
InChIInChI=1S/C23H25ClN2O/c1-5-12-26-21-11-8-18(15(2)3)13-20(21)16(4)22(26)23(27)25-14-17-6-9-19(24)10-7-17/h5-11,13,15H,1,12,14H2,2-4H3,(H,25,27)
InChIKeyNGDBWMBJJRNMHR-UHFFFAOYSA-N
XLogP5.84
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.92
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110497642
3-methyl-5-propan-2-yl-1-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
CID 110497659
N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110501965
N-(3,4-difluorophenyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110501995
N-[2-(diethylamino)ethyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110497608
3-methyl-5-propan-2-yl-1-prop-2-enyl-N-[2-(4-sulfamoylphenyl)ethyl]indole-2-carboxamide
CID 110497638
N,N-bis(2-hydroxyethyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110498884
N-(2-hydroxyethyl)-N,3-dimethyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110498914
3-[ethyl-(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]propanoic acid
CID 110498942
3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)-propylamino]propanoic acid
CID 110498943
N-(9,10-dioxoanthracen-1-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110501940
N-[4-(acetylsulfamoyl)phenyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110501887

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide (CID 110497639) is N-[(4-chlorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide is C=CCn1c(C(=O)NCc2ccc(Cl)cc2)c(C)c2cc(C(C)C)ccc21.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?
The InChIKey is NGDBWMBJJRNMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O/c1-5-12-26-21-11-8-18(15(2)3)13-20(21)16(4)22(26)23(27)25-14-17-6-9-19(24)10-7-17/h5-11,13,15H,1,12,14H2,2-4H3,(H,25,27).
What are the key properties of N-[(4-chlorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?
N-[(4-chlorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide has a molecular weight of 380.92 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide is sourced from PubChem (CID 110497639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).