1-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]indole-5-carboxylic acid

C22H23N3O5 — CID 58408799

IUPAC1-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]indole-5-carboxylic acid
SMILESCn1c(C(=O)Nc2ccc(NC(=O)OC(C)(C)C)cc2)cc2cc(C(=O)O)ccc21
InChIInChI=1S/C22H23N3O5/c1-22(2,3)30-21(29)24-16-8-6-15(7-9-16)23-19(26)18-12-14-11-13(20(27)28)5-10-17(14)25(18)4/h5-12H,1-4H3,(H,23,26)(H,24,29)(H,27,28)
InChIKeyCLKBCHQHFWTUPM-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.48
Rot. Bonds4

About 1-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]indole-5-carboxylic acid

1-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]indole-5-carboxylic acid (PubChem CID 58408799) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 1-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]indole-5-carboxylic acid
PubChem CID58408799
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name1-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]indole-5-carboxylic acid
SMILESCn1c(C(=O)Nc2ccc(NC(=O)OC(C)(C)C)cc2)cc2cc(C(=O)O)ccc21
InChIInChI=1S/C22H23N3O5/c1-22(2,3)30-21(29)24-16-8-6-15(7-9-16)23-19(26)18-12-14-11-13(20(27)28)5-10-17(14)25(18)4/h5-12H,1-4H3,(H,23,26)(H,24,29)(H,27,28)
InChIKeyCLKBCHQHFWTUPM-UHFFFAOYSA-N
XLogP4.48
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1,5-dimethyl-N-(4-methylphenyl)indole-2-carboxamide
CID 7329101
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065
1-methyl-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]oxyindole-2-carboxylic acid
CID 141331062
tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate
CID 139573166
tert-butyl N-[4-(pyridin-1-ium-1-ylcarbamoyl)phenyl]carbamate
CID 162767912
tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate
CID 55532756
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 89063864
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
5-(3,3-dimethylbutanoylamino)-1-methylindole-2-carboxylic acid
CID 142226312
methyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]pyrazole-3-carboxylate
CID 57327718
5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid
CID 142617368
tert-butyl N-[4-[3-[1-methyl-5-(methylamino)benzimidazol-2-yl]propyl]phenyl]carbamate
CID 18763014

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]indole-5-carboxylic acid?
The IUPAC name of 1-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]indole-5-carboxylic acid (CID 58408799) is 1-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]indole-5-carboxylic acid?
The canonical SMILES for 1-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]indole-5-carboxylic acid is Cn1c(C(=O)Nc2ccc(NC(=O)OC(C)(C)C)cc2)cc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]indole-5-carboxylic acid?
The InChIKey is CLKBCHQHFWTUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-22(2,3)30-21(29)24-16-8-6-15(7-9-16)23-19(26)18-12-14-11-13(20(27)28)5-10-17(14)25(18)4/h5-12H,1-4H3,(H,23,26)(H,24,29)(H,27,28).
What are the key properties of 1-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]indole-5-carboxylic acid?
1-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]indole-5-carboxylic acid has a molecular weight of 409.44 g/mol, XLogP of 4.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]indole-5-carboxylic acid is sourced from PubChem (CID 58408799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).