1-[[3-[[4-piperidin-1-yl-2-[4-[(2-propylphenyl)methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid

C44H43N5O4 — CID 123406391

IUPAC1-[[3-[[4-piperidin-1-yl-2-[4-[(2-propylphenyl)methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid
SMILESCCCc1ccccc1CNC(=O)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(Cn3ccc4c(C(=O)O)cccc43)c2)c1
InChIInChI=1S/C44H43N5O4/c1-2-10-31-12-4-5-13-34(31)28-46-42(50)33-19-21-45-40(26-33)38-27-35(48-22-6-3-7-23-48)17-18-39(38)47-43(51)32-14-8-11-30(25-32)29-49-24-20-36-37(44(52)53)15-9-16-41(36)49/h4-5,8-9,11-21,24-27H,2-3,6-7,10,22-23,28-29H2,1H3,(H,46,50)(H,47,51)(H,52,53)
InChIKeyVPFPDWNKMABHLI-UHFFFAOYSA-N
MW705.86 g/mol
LogP8.57
Rot. Bonds12

About 1-[[3-[[4-piperidin-1-yl-2-[4-[(2-propylphenyl)methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid

1-[[3-[[4-piperidin-1-yl-2-[4-[(2-propylphenyl)methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid (PubChem CID 123406391) has the molecular formula C44H43N5O4 and a molecular weight of 705.86 g/mol. Its IUPAC name is 1-[[3-[[4-piperidin-1-yl-2-[4-[(2-propylphenyl)methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[[4-piperidin-1-yl-2-[4-[(2-propylphenyl)methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid
PubChem CID123406391
Molecular FormulaC44H43N5O4
Molecular Weight705.86 g/mol
Exact Mass705.33
IUPAC Name1-[[3-[[4-piperidin-1-yl-2-[4-[(2-propylphenyl)methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid
SMILESCCCc1ccccc1CNC(=O)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(Cn3ccc4c(C(=O)O)cccc43)c2)c1
InChIInChI=1S/C44H43N5O4/c1-2-10-31-12-4-5-13-34(31)28-46-42(50)33-19-21-45-40(26-33)38-27-35(48-22-6-3-7-23-48)17-18-39(38)47-43(51)32-14-8-11-30(25-32)29-49-24-20-36-37(44(52)53)15-9-16-41(36)49/h4-5,8-9,11-21,24-27H,2-3,6-7,10,22-23,28-29H2,1H3,(H,46,50)(H,47,51)(H,52,53)
InChIKeyVPFPDWNKMABHLI-UHFFFAOYSA-N
XLogP8.57
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.86
LogP ≤ 58.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[[3-[[4-piperidin-1-yl-2-[4-[(2-propylphenyl)methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid 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'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
3-[2-(Dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylic acid
CID 56589667
4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002
4'-((5-(benzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233003
(R)-4'-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074396
4'-((5-(benzhydrylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075168
2-[2-[(9-Ethylcarbazol-3-yl)carbamoyl]phenyl] benzoic acid
CID 280492
3-(hydroxymethyl)-N-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 9850843
4''-((2-methyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233001
(S)-4'-((5-((1-(4-nitrophenyl)ethyl)carbamoyl)-1H-indol-1-yl)methyl)-(1,1'-biphenyl)-2-carboxylic acid
CID 50919249
(S)-4'-((5-((1-(3-isopropylphenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 53362000
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 53362018

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[4-piperidin-1-yl-2-[4-[(2-propylphenyl)methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid?
The IUPAC name of 1-[[3-[[4-piperidin-1-yl-2-[4-[(2-propylphenyl)methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid (CID 123406391) is 1-[[3-[[4-piperidin-1-yl-2-[4-[(2-propylphenyl)methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid.
What is the SMILES notation for 1-[[3-[[4-piperidin-1-yl-2-[4-[(2-propylphenyl)methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid?
The canonical SMILES for 1-[[3-[[4-piperidin-1-yl-2-[4-[(2-propylphenyl)methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid is CCCc1ccccc1CNC(=O)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(Cn3ccc4c(C(=O)O)cccc43)c2)c1.
What is the InChIKey of 1-[[3-[[4-piperidin-1-yl-2-[4-[(2-propylphenyl)methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid?
The InChIKey is VPFPDWNKMABHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N5O4/c1-2-10-31-12-4-5-13-34(31)28-46-42(50)33-19-21-45-40(26-33)38-27-35(48-22-6-3-7-23-48)17-18-39(38)47-43(51)32-14-8-11-30(25-32)29-49-24-20-36-37(44(52)53)15-9-16-41(36)49/h4-5,8-9,11-21,24-27H,2-3,6-7,10,22-23,28-29H2,1H3,(H,46,50)(H,47,51)(H,52,53).
What are the key properties of 1-[[3-[[4-piperidin-1-yl-2-[4-[(2-propylphenyl)methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid?
1-[[3-[[4-piperidin-1-yl-2-[4-[(2-propylphenyl)methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid has a molecular weight of 705.86 g/mol, XLogP of 8.57, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[4-piperidin-1-yl-2-[4-[(2-propylphenyl)methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid is sourced from PubChem (CID 123406391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).