ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid

C34H47N5O5 — CID 160857709

IUPACethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
SMILESCCOC(=O)c1cc2c([nH]1)CCCC2.CN1CCN(C(=O)c2cc3c([nH]2)CCCC3)CC1.O=C(O)c1cc2c([nH]1)CCCC2
InChIInChI=1S/C14H21N3O.C11H15NO2.C9H11NO2/c1-16-6-8-17(9-7-16)14(18)13-10-11-4-2-3-5-12(11)15-13;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10;11-9(12)8-5-6-3-1-2-4-7(6)10-8/h10,15H,2-9H2,1H3;7,12H,2-6H2,1H3;5,10H,1-4H2,(H,11,12)
InChIKeySKBPQJSEMFAJLW-UHFFFAOYSA-N
MW605.78 g/mol
LogP4.94
Rot. Bonds4

About ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid

ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid (PubChem CID 160857709) has the molecular formula C34H47N5O5 and a molecular weight of 605.78 g/mol. Its IUPAC name is ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Nameethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
PubChem CID160857709
Molecular FormulaC34H47N5O5
Molecular Weight605.78 g/mol
Exact Mass605.36
IUPAC Nameethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
SMILESCCOC(=O)c1cc2c([nH]1)CCCC2.CN1CCN(C(=O)c2cc3c([nH]2)CCCC3)CC1.O=C(O)c1cc2c([nH]1)CCCC2
InChIInChI=1S/C14H21N3O.C11H15NO2.C9H11NO2/c1-16-6-8-17(9-7-16)14(18)13-10-11-4-2-3-5-12(11)15-13;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10;11-9(12)8-5-6-3-1-2-4-7(6)10-8/h10,15H,2-9H2,1H3;7,12H,2-6H2,1H3;5,10H,1-4H2,(H,11,12)
InChIKeySKBPQJSEMFAJLW-UHFFFAOYSA-N
XLogP4.94
TPSA134.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.78
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid with MolForge

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Related Compounds

methyl (1R,12S)-10-(1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 15294326
(S)-2-{(S)-5-Benzyloxycarbonylamino-2-[(1H-indole-2-carbonyl)-amino]-pentanoylamino}-3-phenyl-propionic acid
CID 44400355
ethyl 1-[1-[benzoyl-[(4-ethylphenyl)methyl]amino]-2-(tert-butylamino)-2-oxoethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 168297559
benzyl 1-[2-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]ethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 49865749
3-[4-(2-methyl-2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid
CID 68940397
3-[4-(2,3-dihydroindol-1-yl)butyl]-7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-1H-indole-2-carboxylic acid
CID 68941704
3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 72948259
3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 72948262
oxan-4-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 72948451
2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 72949354
3-phenylmethoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 72949355
2-methoxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 72949357

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid?
The IUPAC name of ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid (CID 160857709) is ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid.
What is the SMILES notation for ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid?
The canonical SMILES for ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid is CCOC(=O)c1cc2c([nH]1)CCCC2.CN1CCN(C(=O)c2cc3c([nH]2)CCCC3)CC1.O=C(O)c1cc2c([nH]1)CCCC2.
What is the InChIKey of ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid?
The InChIKey is SKBPQJSEMFAJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O.C11H15NO2.C9H11NO2/c1-16-6-8-17(9-7-16)14(18)13-10-11-4-2-3-5-12(11)15-13;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10;11-9(12)8-5-6-3-1-2-4-7(6)10-8/h10,15H,2-9H2,1H3;7,12H,2-6H2,1H3;5,10H,1-4H2,(H,11,12).
What are the key properties of ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid?
ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid has a molecular weight of 605.78 g/mol, XLogP of 4.94, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 160857709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).