1,5-dimethyl-3-phenylindole-2-carboxamide;5-methoxy-1-methyl-3-phenylindole-2-carboxamide;1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carboxamide

C51H45F3N6O4 — CID 159787896

IUPAC1,5-dimethyl-3-phenylindole-2-carboxamide;5-methoxy-1-methyl-3-phenylindole-2-carboxamide;1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carboxamide
SMILESCOc1ccc2c(c1)c(-c1ccccc1)c(C(N)=O)n2C.Cc1ccc2c(c1)c(-c1ccccc1)c(C(N)=O)n2C.Cn1c(C(N)=O)c(-c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C17H13F3N2O.C17H16N2O2.C17H16N2O/c1-22-13-8-7-11(17(18,19)20)9-12(13)14(15(22)16(21)23)10-5-3-2-4-6-10;1-19-14-9-8-12(21-2)10-13(14)15(16(19)17(18)20)11-6-4-3-5-7-11;1-11-8-9-14-13(10-11)15(12-6-4-3-5-7-12)16(17(18)20)19(14)2/h2-9H,1H3,(H2,21,23);3-10H,1-2H3,(H2,18,20);3-10H,1-2H3,(H2,18,20)
InChIKeyNIENTPVKIHIXLL-UHFFFAOYSA-N
MW862.95 g/mol
LogP10.17
Rot. Bonds7

About 1,5-dimethyl-3-phenylindole-2-carboxamide;5-methoxy-1-methyl-3-phenylindole-2-carboxamide;1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carboxamide

1,5-dimethyl-3-phenylindole-2-carboxamide;5-methoxy-1-methyl-3-phenylindole-2-carboxamide;1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carboxamide (PubChem CID 159787896) has the molecular formula C51H45F3N6O4 and a molecular weight of 862.95 g/mol. Its IUPAC name is 1,5-dimethyl-3-phenylindole-2-carboxamide;5-methoxy-1-methyl-3-phenylindole-2-carboxamide;1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carboxamide.

Molecular Properties

Compound Name1,5-dimethyl-3-phenylindole-2-carboxamide;5-methoxy-1-methyl-3-phenylindole-2-carboxamide;1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carboxamide
PubChem CID159787896
Molecular FormulaC51H45F3N6O4
Molecular Weight862.95 g/mol
Exact Mass862.35
IUPAC Name1,5-dimethyl-3-phenylindole-2-carboxamide;5-methoxy-1-methyl-3-phenylindole-2-carboxamide;1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carboxamide
SMILESCOc1ccc2c(c1)c(-c1ccccc1)c(C(N)=O)n2C.Cc1ccc2c(c1)c(-c1ccccc1)c(C(N)=O)n2C.Cn1c(C(N)=O)c(-c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C17H13F3N2O.C17H16N2O2.C17H16N2O/c1-22-13-8-7-11(17(18,19)20)9-12(13)14(15(22)16(21)23)10-5-3-2-4-6-10;1-19-14-9-8-12(21-2)10-13(14)15(16(19)17(18)20)11-6-4-3-5-7-11;1-11-8-9-14-13(10-11)15(12-6-4-3-5-7-12)16(17(18)20)19(14)2/h2-9H,1H3,(H2,21,23);3-10H,1-2H3,(H2,18,20);3-10H,1-2H3,(H2,18,20)
InChIKeyNIENTPVKIHIXLL-UHFFFAOYSA-N
XLogP10.17
TPSA153.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.95
LogP ≤ 510.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium
CID 446978
3-{7-Methoxy-23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl}propanenitrile
CID 476293
Indolocarbazole deriv. 3b
CID 5327849
3-{19-Methoxy-23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl}propanenitrile
CID 5327859
Indolocarbazole deriv. 3n
CID 5327860
5-(benzyloxy)-N,1-bis[(3-carbamimidoylphenyl)methyl]-1H-indole-2-carboxamide
CID 10907552
4-(7-Methoxy-23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)butanenitrile
CID 21216838
(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600565
2-[1-({2-[3-(2-{[3-(carbamoylmethyl)-5-methoxy-2-methyl-1H-indol-1-yl]methyl}phenoxy)propoxy]phenyl}methyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetamide
CID 24860462
2-[1-({2-[4-(2-{[3-(carbamoylmethyl)-5-methoxy-2-methyl-1H-indol-1-yl]methyl}phenoxy)butoxy]phenyl}methyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetamide
CID 24860463
2-{1-[(2-{[5-(2-{[3-(carbamoylmethyl)-5-methoxy-2-methyl-1H-indol-1-yl]methyl}phenoxy)pentyl]oxy}phenyl)methyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetamide
CID 24860464
2-{1-[(2-{[6-(2-{[3-(carbamoylmethyl)-5-methoxy-2-methyl-1H-indol-1-yl]methyl}phenoxy)hexyl]oxy}phenyl)methyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetamide
CID 24860465

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3-phenylindole-2-carboxamide;5-methoxy-1-methyl-3-phenylindole-2-carboxamide;1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carboxamide?
The IUPAC name of 1,5-dimethyl-3-phenylindole-2-carboxamide;5-methoxy-1-methyl-3-phenylindole-2-carboxamide;1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carboxamide (CID 159787896) is 1,5-dimethyl-3-phenylindole-2-carboxamide;5-methoxy-1-methyl-3-phenylindole-2-carboxamide;1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carboxamide.
What is the SMILES notation for 1,5-dimethyl-3-phenylindole-2-carboxamide;5-methoxy-1-methyl-3-phenylindole-2-carboxamide;1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carboxamide?
The canonical SMILES for 1,5-dimethyl-3-phenylindole-2-carboxamide;5-methoxy-1-methyl-3-phenylindole-2-carboxamide;1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carboxamide is COc1ccc2c(c1)c(-c1ccccc1)c(C(N)=O)n2C.Cc1ccc2c(c1)c(-c1ccccc1)c(C(N)=O)n2C.Cn1c(C(N)=O)c(-c2ccccc2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1,5-dimethyl-3-phenylindole-2-carboxamide;5-methoxy-1-methyl-3-phenylindole-2-carboxamide;1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carboxamide?
The InChIKey is NIENTPVKIHIXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O.C17H16N2O2.C17H16N2O/c1-22-13-8-7-11(17(18,19)20)9-12(13)14(15(22)16(21)23)10-5-3-2-4-6-10;1-19-14-9-8-12(21-2)10-13(14)15(16(19)17(18)20)11-6-4-3-5-7-11;1-11-8-9-14-13(10-11)15(12-6-4-3-5-7-12)16(17(18)20)19(14)2/h2-9H,1H3,(H2,21,23);3-10H,1-2H3,(H2,18,20);3-10H,1-2H3,(H2,18,20).
What are the key properties of 1,5-dimethyl-3-phenylindole-2-carboxamide;5-methoxy-1-methyl-3-phenylindole-2-carboxamide;1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carboxamide?
1,5-dimethyl-3-phenylindole-2-carboxamide;5-methoxy-1-methyl-3-phenylindole-2-carboxamide;1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carboxamide has a molecular weight of 862.95 g/mol, XLogP of 10.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-phenylindole-2-carboxamide;5-methoxy-1-methyl-3-phenylindole-2-carboxamide;1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carboxamide is sourced from PubChem (CID 159787896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).