1-ethyl-5-(phenylmethoxycarbonylamino)indole-2-carboxylic acid;5-(phenylmethoxycarbonylamino)-1H-indole-2-carboxylic acid

C36H32N4O8 — CID 67906306

IUPAC1-ethyl-5-(phenylmethoxycarbonylamino)indole-2-carboxylic acid;5-(phenylmethoxycarbonylamino)-1H-indole-2-carboxylic acid
SMILESCCn1c(C(=O)O)cc2cc(NC(=O)OCc3ccccc3)ccc21.O=C(Nc1ccc2[nH]c(C(=O)O)cc2c1)OCc1ccccc1
InChIInChI=1S/C19H18N2O4.C17H14N2O4/c1-2-21-16-9-8-15(10-14(16)11-17(21)18(22)23)20-19(24)25-12-13-6-4-3-5-7-13;20-16(21)15-9-12-8-13(6-7-14(12)19-15)18-17(22)23-10-11-4-2-1-3-5-11/h3-11H,2,12H2,1H3,(H,20,24)(H,22,23);1-9,19H,10H2,(H,18,22)(H,20,21)
InChIKeyJKUCYTMFPZWKDJ-UHFFFAOYSA-N
MW648.67 g/mol
LogP7.72
Rot. Bonds9

About 1-ethyl-5-(phenylmethoxycarbonylamino)indole-2-carboxylic acid;5-(phenylmethoxycarbonylamino)-1H-indole-2-carboxylic acid

1-ethyl-5-(phenylmethoxycarbonylamino)indole-2-carboxylic acid;5-(phenylmethoxycarbonylamino)-1H-indole-2-carboxylic acid (PubChem CID 67906306) has the molecular formula C36H32N4O8 and a molecular weight of 648.67 g/mol. Its IUPAC name is 1-ethyl-5-(phenylmethoxycarbonylamino)indole-2-carboxylic acid;5-(phenylmethoxycarbonylamino)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-(phenylmethoxycarbonylamino)indole-2-carboxylic acid;5-(phenylmethoxycarbonylamino)-1H-indole-2-carboxylic acid
PubChem CID67906306
Molecular FormulaC36H32N4O8
Molecular Weight648.67 g/mol
Exact Mass648.22
IUPAC Name1-ethyl-5-(phenylmethoxycarbonylamino)indole-2-carboxylic acid;5-(phenylmethoxycarbonylamino)-1H-indole-2-carboxylic acid
SMILESCCn1c(C(=O)O)cc2cc(NC(=O)OCc3ccccc3)ccc21.O=C(Nc1ccc2[nH]c(C(=O)O)cc2c1)OCc1ccccc1
InChIInChI=1S/C19H18N2O4.C17H14N2O4/c1-2-21-16-9-8-15(10-14(16)11-17(21)18(22)23)20-19(24)25-12-13-6-4-3-5-7-13;20-16(21)15-9-12-8-13(6-7-14(12)19-15)18-17(22)23-10-11-4-2-1-3-5-11/h3-11H,2,12H2,1H3,(H,20,24)(H,22,23);1-9,19H,10H2,(H,18,22)(H,20,21)
InChIKeyJKUCYTMFPZWKDJ-UHFFFAOYSA-N
XLogP7.72
TPSA171.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.67
LogP ≤ 57.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[4-(1H-indole-2-carbonylamino)phenyl]carbamate
CID 15224337
benzyl N-(1-methylindazol-5-yl)carbamate
CID 69411375
5-[(2-amino-3-phenylpropanoyl)amino]-1H-indole-2-carboxylic acid
CID 174951191
1-ethyl-5-(propanoylamino)indole-2-carboxamide
CID 90488702
5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid
CID 175395748
5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid
CID 175395749
benzyl N-(1-ethyl-6-oxo-3-pyridinyl)carbamate
CID 130157687
5-[(2-chlorobenzoyl)amino]-1-ethylindole-2-carboxamide
CID 83282724
5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid
CID 170813556
1-ethyl-5-[(2-fluorobenzoyl)amino]indole-2-carboxamide
CID 83282725
1-ethyl-5-(thiophene-2-carbonylamino)indole-2-carboxamide
CID 83282723
1,5-diethylindole-2-carboxylic acid;ethane
CID 142207795

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(phenylmethoxycarbonylamino)indole-2-carboxylic acid;5-(phenylmethoxycarbonylamino)-1H-indole-2-carboxylic acid?
The IUPAC name of 1-ethyl-5-(phenylmethoxycarbonylamino)indole-2-carboxylic acid;5-(phenylmethoxycarbonylamino)-1H-indole-2-carboxylic acid (CID 67906306) is 1-ethyl-5-(phenylmethoxycarbonylamino)indole-2-carboxylic acid;5-(phenylmethoxycarbonylamino)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-(phenylmethoxycarbonylamino)indole-2-carboxylic acid;5-(phenylmethoxycarbonylamino)-1H-indole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-5-(phenylmethoxycarbonylamino)indole-2-carboxylic acid;5-(phenylmethoxycarbonylamino)-1H-indole-2-carboxylic acid is CCn1c(C(=O)O)cc2cc(NC(=O)OCc3ccccc3)ccc21.O=C(Nc1ccc2[nH]c(C(=O)O)cc2c1)OCc1ccccc1.
What is the InChIKey of 1-ethyl-5-(phenylmethoxycarbonylamino)indole-2-carboxylic acid;5-(phenylmethoxycarbonylamino)-1H-indole-2-carboxylic acid?
The InChIKey is JKUCYTMFPZWKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4.C17H14N2O4/c1-2-21-16-9-8-15(10-14(16)11-17(21)18(22)23)20-19(24)25-12-13-6-4-3-5-7-13;20-16(21)15-9-12-8-13(6-7-14(12)19-15)18-17(22)23-10-11-4-2-1-3-5-11/h3-11H,2,12H2,1H3,(H,20,24)(H,22,23);1-9,19H,10H2,(H,18,22)(H,20,21).
What are the key properties of 1-ethyl-5-(phenylmethoxycarbonylamino)indole-2-carboxylic acid;5-(phenylmethoxycarbonylamino)-1H-indole-2-carboxylic acid?
1-ethyl-5-(phenylmethoxycarbonylamino)indole-2-carboxylic acid;5-(phenylmethoxycarbonylamino)-1H-indole-2-carboxylic acid has a molecular weight of 648.67 g/mol, XLogP of 7.72, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(phenylmethoxycarbonylamino)indole-2-carboxylic acid;5-(phenylmethoxycarbonylamino)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 67906306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).