4-methoxybenzoic acid;1-(2-methylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea

C31H37N5O4 — CID 19601513

IUPAC4-methoxybenzoic acid;1-(2-methylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea
SMILESCCCN1CCC(c2c[nH]c3ccc(NC(=O)Nc4ccccc4C)nc23)CC1.COc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H29N5O.C8H8O3/c1-3-12-28-13-10-17(11-14-28)18-15-24-20-8-9-21(26-22(18)20)27-23(29)25-19-7-5-4-6-16(19)2;1-11-7-4-2-6(3-5-7)8(9)10/h4-9,15,17,24H,3,10-14H2,1-2H3,(H2,25,26,27,29);2-5H,1H3,(H,9,10)
InChIKeyKBBMKIAOTOYFPB-UHFFFAOYSA-N
MW543.67 g/mol
LogP6.50
Rot. Bonds7

About 4-methoxybenzoic acid;1-(2-methylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea

4-methoxybenzoic acid;1-(2-methylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea (PubChem CID 19601513) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is 4-methoxybenzoic acid;1-(2-methylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea.

Molecular Properties

Compound Name4-methoxybenzoic acid;1-(2-methylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea
PubChem CID19601513
Molecular FormulaC31H37N5O4
Molecular Weight543.67 g/mol
Exact Mass543.28
IUPAC Name4-methoxybenzoic acid;1-(2-methylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea
SMILESCCCN1CCC(c2c[nH]c3ccc(NC(=O)Nc4ccccc4C)nc23)CC1.COc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H29N5O.C8H8O3/c1-3-12-28-13-10-17(11-14-28)18-15-24-20-8-9-21(26-22(18)20)27-23(29)25-19-7-5-4-6-16(19)2;1-11-7-4-2-6(3-5-7)8(9)10/h4-9,15,17,24H,3,10-14H2,1-2H3,(H2,25,26,27,29);2-5H,1H3,(H,9,10)
InChIKeyKBBMKIAOTOYFPB-UHFFFAOYSA-N
XLogP6.50
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 56.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-methoxybenzoic acid;1-(2-methylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-N-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide
CID 10959868
4-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide
CID 19601454
(E)-N-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]hex-3-enamide
CID 19601566
2-methyl-N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide
CID 11035452
N-[3-(1-butylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-methylsulfonylbenzamide
CID 18969225
1-[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(2-ethoxyphenyl)urea;hex-2-ynedioic acid
CID 19601592
1-ethyl-3-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea
CID 11808793
N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pentanamide
CID 10925076
1-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-prop-2-enylurea
CID 19601509
1-(3-phenylphenyl)-3-[3-(1-propyl-3,4-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea
CID 19601522
3,4-difluoro-N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide
CID 19601483
4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid
CID 70088694

Frequently Asked Questions

What is the IUPAC name of 4-methoxybenzoic acid;1-(2-methylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea?
The IUPAC name of 4-methoxybenzoic acid;1-(2-methylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea (CID 19601513) is 4-methoxybenzoic acid;1-(2-methylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea.
What is the SMILES notation for 4-methoxybenzoic acid;1-(2-methylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea?
The canonical SMILES for 4-methoxybenzoic acid;1-(2-methylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea is CCCN1CCC(c2c[nH]c3ccc(NC(=O)Nc4ccccc4C)nc23)CC1.COc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-methoxybenzoic acid;1-(2-methylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea?
The InChIKey is KBBMKIAOTOYFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O.C8H8O3/c1-3-12-28-13-10-17(11-14-28)18-15-24-20-8-9-21(26-22(18)20)27-23(29)25-19-7-5-4-6-16(19)2;1-11-7-4-2-6(3-5-7)8(9)10/h4-9,15,17,24H,3,10-14H2,1-2H3,(H2,25,26,27,29);2-5H,1H3,(H,9,10).
What are the key properties of 4-methoxybenzoic acid;1-(2-methylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea?
4-methoxybenzoic acid;1-(2-methylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea has a molecular weight of 543.67 g/mol, XLogP of 6.50, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybenzoic acid;1-(2-methylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea is sourced from PubChem (CID 19601513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).