3-[(6-carboxy-6-ethylcyclohexa-2,4-dien-1-yl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid

C22H23N3O5 — CID 70157358

IUPAC3-[(6-carboxy-6-ethylcyclohexa-2,4-dien-1-yl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
SMILESCCC1(C(=O)O)C=CC=CC1NC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)O
InChIInChI=1S/C22H23N3O5/c1-2-22(20(27)28)10-6-5-9-18(22)24-19(26)17-11-14-13-7-3-4-8-15(13)23-16(14)12-25(17)21(29)30/h3-10,17-18,23H,2,11-12H2,1H3,(H,24,26)(H,27,28)(H,29,30)
InChIKeyLRWCLJUZQMCTHN-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.66
Rot. Bonds4

About 3-[(6-carboxy-6-ethylcyclohexa-2,4-dien-1-yl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid

3-[(6-carboxy-6-ethylcyclohexa-2,4-dien-1-yl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid (PubChem CID 70157358) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-[(6-carboxy-6-ethylcyclohexa-2,4-dien-1-yl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(6-carboxy-6-ethylcyclohexa-2,4-dien-1-yl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
PubChem CID70157358
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name3-[(6-carboxy-6-ethylcyclohexa-2,4-dien-1-yl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
SMILESCCC1(C(=O)O)C=CC=CC1NC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)O
InChIInChI=1S/C22H23N3O5/c1-2-22(20(27)28)10-6-5-9-18(22)24-19(26)17-11-14-13-7-3-4-8-15(13)23-16(14)12-25(17)21(29)30/h3-10,17-18,23H,2,11-12H2,1H3,(H,24,26)(H,27,28)(H,29,30)
InChIKeyLRWCLJUZQMCTHN-UHFFFAOYSA-N
XLogP2.66
TPSA122.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 44578774
4,4-dideuterio-3,9-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylic acid
CID 175928782
methyl (3S)-2-(propan-2-ylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57395527
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
(3S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 46206426
2-[(2S)-2-[(1R)-1-chloro-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
CID 25177344
(3R)-N-cyclohexyl-2-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
CID 10339831
disodium;2-sulfidocarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 88644242
(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 57400765
2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetic acid
CID 140606386
(2S)-2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetic acid
CID 87250734
ethyl 2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoate
CID 87250756

Frequently Asked Questions

What is the IUPAC name of 3-[(6-carboxy-6-ethylcyclohexa-2,4-dien-1-yl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid?
The IUPAC name of 3-[(6-carboxy-6-ethylcyclohexa-2,4-dien-1-yl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid (CID 70157358) is 3-[(6-carboxy-6-ethylcyclohexa-2,4-dien-1-yl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid.
What is the SMILES notation for 3-[(6-carboxy-6-ethylcyclohexa-2,4-dien-1-yl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid?
The canonical SMILES for 3-[(6-carboxy-6-ethylcyclohexa-2,4-dien-1-yl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid is CCC1(C(=O)O)C=CC=CC1NC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)O.
What is the InChIKey of 3-[(6-carboxy-6-ethylcyclohexa-2,4-dien-1-yl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid?
The InChIKey is LRWCLJUZQMCTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-2-22(20(27)28)10-6-5-9-18(22)24-19(26)17-11-14-13-7-3-4-8-15(13)23-16(14)12-25(17)21(29)30/h3-10,17-18,23H,2,11-12H2,1H3,(H,24,26)(H,27,28)(H,29,30).
What are the key properties of 3-[(6-carboxy-6-ethylcyclohexa-2,4-dien-1-yl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid?
3-[(6-carboxy-6-ethylcyclohexa-2,4-dien-1-yl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid has a molecular weight of 409.44 g/mol, XLogP of 2.66, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-carboxy-6-ethylcyclohexa-2,4-dien-1-yl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid is sourced from PubChem (CID 70157358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).