(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]prop-2-enamide

C28H31Cl2N3O — CID 44533382

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]prop-2-enamide
SMILESCc1[nH]c2ccccc2c1C1=CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H31Cl2N3O/c1-20-28(23-7-3-4-8-26(23)32-20)22-13-17-33(18-14-22)16-6-2-5-15-31-27(34)12-10-21-9-11-24(29)25(30)19-21/h3-4,7-13,19,32H,2,5-6,14-18H2,1H3,(H,31,34)/b12-10+
InChIKeyJIMMZFPSHGORFU-ZRDIBKRKSA-N
MW496.48 g/mol
LogP6.87
Rot. Bonds9

About (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533382) has the molecular formula C28H31Cl2N3O and a molecular weight of 496.48 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]prop-2-enamide
PubChem CID44533382
Molecular FormulaC28H31Cl2N3O
Molecular Weight496.48 g/mol
Exact Mass495.18
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]prop-2-enamide
SMILESCc1[nH]c2ccccc2c1C1=CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H31Cl2N3O/c1-20-28(23-7-3-4-8-26(23)32-20)22-13-17-33(18-14-22)16-6-2-5-15-31-27(34)12-10-21-9-11-24(29)25(30)19-21/h3-4,7-13,19,32H,2,5-6,14-18H2,1H3,(H,31,34)/b12-10+
InChIKeyJIMMZFPSHGORFU-ZRDIBKRKSA-N
XLogP6.87
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]prop-2-enamide (CID 44533382) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]prop-2-enamide is Cc1[nH]c2ccccc2c1C1=CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]prop-2-enamide?
The InChIKey is JIMMZFPSHGORFU-ZRDIBKRKSA-N. The full InChI is InChI=1S/C28H31Cl2N3O/c1-20-28(23-7-3-4-8-26(23)32-20)22-13-17-33(18-14-22)16-6-2-5-15-31-27(34)12-10-21-9-11-24(29)25(30)19-21/h3-4,7-13,19,32H,2,5-6,14-18H2,1H3,(H,31,34)/b12-10+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]prop-2-enamide has a molecular weight of 496.48 g/mol, XLogP of 6.87, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).