(3Z,5E)-2-imino-6-[1-(2-methylpropyl)-2,3-dihydroindol-5-yl]-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;pentane;prop-1-ene

C33H45N3O3 — CID 143337306

IUPAC(3Z,5E)-2-imino-6-[1-(2-methylpropyl)-2,3-dihydroindol-5-yl]-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;pentane;prop-1-ene
SMILESC=CC.CCCCC.[H]/N=C(C(=O)O)/C(=C/C=C/c1ccc2c(c1)CCN2CC(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C25H27N3O3.C5H12.C3H6/c1-17(2)16-28-14-13-19-15-18(11-12-22(19)28)7-6-10-21(23(26)25(30)31)24(29)27-20-8-4-3-5-9-20;1-3-5-4-2;1-3-2/h3-12,15,17,26H,13-14,16H2,1-2H3,(H,27,29)(H,30,31);3-5H2,1-2H3;3H,1H2,2H3/b7-6+,21-10-,26-23-;;
InChIKeyZUJARIPSJINNCZ-KZIPNNGPSA-N
MW531.74 g/mol
LogP7.78
Rot. Bonds10

About (3Z,5E)-2-imino-6-[1-(2-methylpropyl)-2,3-dihydroindol-5-yl]-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;pentane;prop-1-ene

(3Z,5E)-2-imino-6-[1-(2-methylpropyl)-2,3-dihydroindol-5-yl]-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;pentane;prop-1-ene (PubChem CID 143337306) has the molecular formula C33H45N3O3 and a molecular weight of 531.74 g/mol. Its IUPAC name is (3Z,5E)-2-imino-6-[1-(2-methylpropyl)-2,3-dihydroindol-5-yl]-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;pentane;prop-1-ene.

Molecular Properties

Compound Name(3Z,5E)-2-imino-6-[1-(2-methylpropyl)-2,3-dihydroindol-5-yl]-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;pentane;prop-1-ene
PubChem CID143337306
Molecular FormulaC33H45N3O3
Molecular Weight531.74 g/mol
Exact Mass531.35
IUPAC Name(3Z,5E)-2-imino-6-[1-(2-methylpropyl)-2,3-dihydroindol-5-yl]-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;pentane;prop-1-ene
SMILESC=CC.CCCCC.[H]/N=C(C(=O)O)/C(=C/C=C/c1ccc2c(c1)CCN2CC(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C25H27N3O3.C5H12.C3H6/c1-17(2)16-28-14-13-19-15-18(11-12-22(19)28)7-6-10-21(23(26)25(30)31)24(29)27-20-8-4-3-5-9-20;1-3-5-4-2;1-3-2/h3-12,15,17,26H,13-14,16H2,1-2H3,(H,27,29)(H,30,31);3-5H2,1-2H3;3H,1H2,2H3/b7-6+,21-10-,26-23-;;
InChIKeyZUJARIPSJINNCZ-KZIPNNGPSA-N
XLogP7.78
TPSA93.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-2-imino-6-[1-(2-methylpropyl)-2,3-dihydroindol-5-yl]-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;pentane;prop-1-ene?
The IUPAC name of (3Z,5E)-2-imino-6-[1-(2-methylpropyl)-2,3-dihydroindol-5-yl]-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;pentane;prop-1-ene (CID 143337306) is (3Z,5E)-2-imino-6-[1-(2-methylpropyl)-2,3-dihydroindol-5-yl]-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;pentane;prop-1-ene.
What is the SMILES notation for (3Z,5E)-2-imino-6-[1-(2-methylpropyl)-2,3-dihydroindol-5-yl]-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;pentane;prop-1-ene?
The canonical SMILES for (3Z,5E)-2-imino-6-[1-(2-methylpropyl)-2,3-dihydroindol-5-yl]-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;pentane;prop-1-ene is C=CC.CCCCC.[H]/N=C(C(=O)O)/C(=C/C=C/c1ccc2c(c1)CCN2CC(C)C)C(=O)Nc1ccccc1.
What is the InChIKey of (3Z,5E)-2-imino-6-[1-(2-methylpropyl)-2,3-dihydroindol-5-yl]-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;pentane;prop-1-ene?
The InChIKey is ZUJARIPSJINNCZ-KZIPNNGPSA-N. The full InChI is InChI=1S/C25H27N3O3.C5H12.C3H6/c1-17(2)16-28-14-13-19-15-18(11-12-22(19)28)7-6-10-21(23(26)25(30)31)24(29)27-20-8-4-3-5-9-20;1-3-5-4-2;1-3-2/h3-12,15,17,26H,13-14,16H2,1-2H3,(H,27,29)(H,30,31);3-5H2,1-2H3;3H,1H2,2H3/b7-6+,21-10-,26-23-;;.
What are the key properties of (3Z,5E)-2-imino-6-[1-(2-methylpropyl)-2,3-dihydroindol-5-yl]-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;pentane;prop-1-ene?
(3Z,5E)-2-imino-6-[1-(2-methylpropyl)-2,3-dihydroindol-5-yl]-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;pentane;prop-1-ene has a molecular weight of 531.74 g/mol, XLogP of 7.78, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-2-imino-6-[1-(2-methylpropyl)-2,3-dihydroindol-5-yl]-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;pentane;prop-1-ene is sourced from PubChem (CID 143337306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).