4-(cyclopropylmethoxy)benzoic acid;methyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1,3-dimethylindole-2-carboxylate

C34H36N2O7 — CID 161058773

IUPAC4-(cyclopropylmethoxy)benzoic acid;methyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1,3-dimethylindole-2-carboxylate
SMILESCOC(=O)c1c(C)c2cc(NC(=O)c3ccc(OCC4CC4)cc3)ccc2n1C.O=C(O)c1ccc(OCC2CC2)cc1
InChIInChI=1S/C23H24N2O4.C11H12O3/c1-14-19-12-17(8-11-20(19)25(2)21(14)23(27)28-3)24-22(26)16-6-9-18(10-7-16)29-13-15-4-5-15;12-11(13)9-3-5-10(6-4-9)14-7-8-1-2-8/h6-12,15H,4-5,13H2,1-3H3,(H,24,26);3-6,8H,1-2,7H2,(H,12,13)
InChIKeyUDCOPGDVDOWQGH-UHFFFAOYSA-N
MW584.67 g/mol
LogP6.49
Rot. Bonds10

About 4-(cyclopropylmethoxy)benzoic acid;methyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1,3-dimethylindole-2-carboxylate

4-(cyclopropylmethoxy)benzoic acid;methyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1,3-dimethylindole-2-carboxylate (PubChem CID 161058773) has the molecular formula C34H36N2O7 and a molecular weight of 584.67 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)benzoic acid;methyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1,3-dimethylindole-2-carboxylate.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)benzoic acid;methyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1,3-dimethylindole-2-carboxylate
PubChem CID161058773
Molecular FormulaC34H36N2O7
Molecular Weight584.67 g/mol
Exact Mass584.25
IUPAC Name4-(cyclopropylmethoxy)benzoic acid;methyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1,3-dimethylindole-2-carboxylate
SMILESCOC(=O)c1c(C)c2cc(NC(=O)c3ccc(OCC4CC4)cc3)ccc2n1C.O=C(O)c1ccc(OCC2CC2)cc1
InChIInChI=1S/C23H24N2O4.C11H12O3/c1-14-19-12-17(8-11-20(19)25(2)21(14)23(27)28-3)24-22(26)16-6-9-18(10-7-16)29-13-15-4-5-15;12-11(13)9-3-5-10(6-4-9)14-7-8-1-2-8/h6-12,15H,4-5,13H2,1-3H3,(H,24,26);3-6,8H,1-2,7H2,(H,12,13)
InChIKeyUDCOPGDVDOWQGH-UHFFFAOYSA-N
XLogP6.49
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.67
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 1,3-dimethyl-5-[[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]amino]indole-2-carboxylate
CID 70968014
4-(cyclopropylmethoxy)-N-(2-formyl-1,4-dimethylindol-5-yl)benzamide
CID 89147467
ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1-methylindole-2-carboxylate
CID 161003594
4-(cyclopropylmethoxy)-N-[4-(dimethylamino)-3-methylphenyl]benzamide
CID 60571631
N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-dimethylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 70967935
3-[[4-(cyclopropylmethoxy)benzoyl]amino]-4,5-dimethoxybenzoic acid
CID 119214222
4-[[4-(methoxymethyl)cyclohexyl]methoxy]benzoic acid
CID 71350280
4-[[4-(cyclopropylmethoxy)benzoyl]amino]benzamide
CID 60571619
4-(cyclopropylmethoxy)-N-[6-(hydroxymethyl)naphthalen-2-yl]benzamide
CID 58111737
4-(aminomethyl)-N-[4-(cyclopropylmethoxy)phenyl]benzamide
CID 119325256
4-(cyclopropylmethoxy)-N-(6-formyl-5-methyl-7,8-dihydronaphthalen-2-yl)benzamide
CID 58111716
4-(cyclopropylmethoxy)-N-[4-[3-(dimethylamino)propoxy]phenyl]benzamide
CID 86898305

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)benzoic acid;methyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1,3-dimethylindole-2-carboxylate?
The IUPAC name of 4-(cyclopropylmethoxy)benzoic acid;methyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1,3-dimethylindole-2-carboxylate (CID 161058773) is 4-(cyclopropylmethoxy)benzoic acid;methyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1,3-dimethylindole-2-carboxylate.
What is the SMILES notation for 4-(cyclopropylmethoxy)benzoic acid;methyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1,3-dimethylindole-2-carboxylate?
The canonical SMILES for 4-(cyclopropylmethoxy)benzoic acid;methyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1,3-dimethylindole-2-carboxylate is COC(=O)c1c(C)c2cc(NC(=O)c3ccc(OCC4CC4)cc3)ccc2n1C.O=C(O)c1ccc(OCC2CC2)cc1.
What is the InChIKey of 4-(cyclopropylmethoxy)benzoic acid;methyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1,3-dimethylindole-2-carboxylate?
The InChIKey is UDCOPGDVDOWQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4.C11H12O3/c1-14-19-12-17(8-11-20(19)25(2)21(14)23(27)28-3)24-22(26)16-6-9-18(10-7-16)29-13-15-4-5-15;12-11(13)9-3-5-10(6-4-9)14-7-8-1-2-8/h6-12,15H,4-5,13H2,1-3H3,(H,24,26);3-6,8H,1-2,7H2,(H,12,13).
What are the key properties of 4-(cyclopropylmethoxy)benzoic acid;methyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1,3-dimethylindole-2-carboxylate?
4-(cyclopropylmethoxy)benzoic acid;methyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1,3-dimethylindole-2-carboxylate has a molecular weight of 584.67 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)benzoic acid;methyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1,3-dimethylindole-2-carboxylate is sourced from PubChem (CID 161058773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).