N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide

C22H21ClN4O4 — CID 86968543

IUPACN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide
SMILESCOc1cc(OC)c2cc(C(=O)NCc3cnn(-c4ccc(Cl)cc4)c3)[nH]c2c1OC
InChIInChI=1S/C22H21ClN4O4/c1-29-18-9-19(30-2)21(31-3)20-16(18)8-17(26-20)22(28)24-10-13-11-25-27(12-13)15-6-4-14(23)5-7-15/h4-9,11-12,26H,10H2,1-3H3,(H,24,28)
InChIKeyVLUFTYULXQXCJR-UHFFFAOYSA-N
MW440.89 g/mol
LogP3.96
Rot. Bonds7

About N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide

N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide (PubChem CID 86968543) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide
PubChem CID86968543
Molecular FormulaC22H21ClN4O4
Molecular Weight440.89 g/mol
Exact Mass440.13
IUPAC NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide
SMILESCOc1cc(OC)c2cc(C(=O)NCc3cnn(-c4ccc(Cl)cc4)c3)[nH]c2c1OC
InChIInChI=1S/C22H21ClN4O4/c1-29-18-9-19(30-2)21(31-3)20-16(18)8-17(26-20)22(28)24-10-13-11-25-27(12-13)15-6-4-14(23)5-7-15/h4-9,11-12,26H,10H2,1-3H3,(H,24,28)
InChIKeyVLUFTYULXQXCJR-UHFFFAOYSA-N
XLogP3.96
TPSA90.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4,6,7-trimethoxy-N-[(4-methylphenyl)methyl]-1H-indole-2-carboxamide
CID 39904436
4,6,7-trimethoxy-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-1H-indole-2-carboxamide
CID 47029950
2-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-5-methoxybenzamide
CID 86968645
N-[2-(4-chlorophenyl)sulfanylethyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide
CID 39943500
4,6,7-trimethoxy-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1H-indole-2-carboxamide
CID 55869036
4,6,7-trimethoxy-N-[[3-(methylcarbamoyl)phenyl]methyl]-1H-indole-2-carboxamide
CID 31953617
(E)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 86968467
N-[(4-butoxy-3-methoxyphenyl)methyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide
CID 39970249
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-ethoxypyridine-3-carboxamide
CID 86968541
5-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylfuran-2-carboxamide
CID 86968268
N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide
CID 55725072
2,3-dichloro-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]benzamide
CID 86968465

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide (CID 86968543) is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide is COc1cc(OC)c2cc(C(=O)NCc3cnn(-c4ccc(Cl)cc4)c3)[nH]c2c1OC.
What is the InChIKey of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide?
The InChIKey is VLUFTYULXQXCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c1-29-18-9-19(30-2)21(31-3)20-16(18)8-17(26-20)22(28)24-10-13-11-25-27(12-13)15-6-4-14(23)5-7-15/h4-9,11-12,26H,10H2,1-3H3,(H,24,28).
What are the key properties of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide?
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide has a molecular weight of 440.89 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 86968543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).