3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

C28H37N3O5 — CID 153402480

IUPAC3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESNC(=O)C1=Nc2ccccc2C1CO.O=C(O)CCc1ccc(OCCCCC2CCNCC2)cc1
InChIInChI=1S/C18H27NO3.C10H10N2O2/c20-18(21)9-6-16-4-7-17(8-5-16)22-14-2-1-3-15-10-12-19-13-11-15;11-10(14)9-7(5-13)6-3-1-2-4-8(6)12-9/h4-5,7-8,15,19H,1-3,6,9-14H2,(H,20,21);1-4,7,13H,5H2,(H2,11,14)
InChIKeyJMWOZICVKUWTMG-UHFFFAOYSA-N
MW495.62 g/mol
LogP3.59
Rot. Bonds11

About 3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (PubChem CID 153402480) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is 3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
PubChem CID153402480
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Name3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESNC(=O)C1=Nc2ccccc2C1CO.O=C(O)CCc1ccc(OCCCCC2CCNCC2)cc1
InChIInChI=1S/C18H27NO3.C10H10N2O2/c20-18(21)9-6-16-4-7-17(8-5-16)22-14-2-1-3-15-10-12-19-13-11-15;11-10(14)9-7(5-13)6-3-1-2-4-8(6)12-9/h4-5,7-8,15,19H,1-3,6,9-14H2,(H,20,21);1-4,7,13H,5H2,(H2,11,14)
InChIKeyJMWOZICVKUWTMG-UHFFFAOYSA-N
XLogP3.59
TPSA134.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 146365812
(2S)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-[(3-sulfino-3H-indole-2-carbonyl)amino]propanoic acid
CID 163750315
3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid
CID 153402691
(2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 10322684
2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride
CID 70042858
bis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid
CID 54237098
3-(4-piperidin-4-yloxyphenyl)propanoic acid;hydrochloride
CID 68915059
4-[2-[4-(2-methoxyethoxy)phenyl]ethyl]piperidine
CID 165416914
(2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 146366024
N-(3-phenoxypropyl)-3-piperidin-4-ylpropanamide
CID 62378766
(2R)-2-(butylsulfonylmethyl)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 46705425
3-[4-(cyclopropylmethoxy)phenyl]propanoic acid
CID 25019180

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The IUPAC name of 3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (CID 153402480) is 3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The canonical SMILES for 3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is NC(=O)C1=Nc2ccccc2C1CO.O=C(O)CCc1ccc(OCCCCC2CCNCC2)cc1.
What is the InChIKey of 3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The InChIKey is JMWOZICVKUWTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3.C10H10N2O2/c20-18(21)9-6-16-4-7-17(8-5-16)22-14-2-1-3-15-10-12-19-13-11-15;11-10(14)9-7(5-13)6-3-1-2-4-8(6)12-9/h4-5,7-8,15,19H,1-3,6,9-14H2,(H,20,21);1-4,7,13H,5H2,(H2,11,14).
What are the key properties of 3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid has a molecular weight of 495.62 g/mol, XLogP of 3.59, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is sourced from PubChem (CID 153402480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).