5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylcarbamate

C31H38Cl2N4O3 — CID 44533500

IUPAC5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylcarbamate
SMILESCN(CCN1CCC(c2c[nH]c3ccccc23)CC1)C(=O)OCCCCCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H38Cl2N4O3/c1-36(18-19-37-16-13-24(14-17-37)26-22-35-29-8-4-3-7-25(26)29)31(39)40-20-6-2-5-15-34-30(38)12-10-23-9-11-27(32)28(33)21-23/h3-4,7-12,21-22,24,35H,2,5-6,13-20H2,1H3,(H,34,38)/b12-10+
InChIKeyIHDOUWCUEPZZFK-ZRDIBKRKSA-N
MW585.58 g/mol
LogP6.72
Rot. Bonds12

About 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylcarbamate

5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylcarbamate (PubChem CID 44533500) has the molecular formula C31H38Cl2N4O3 and a molecular weight of 585.58 g/mol. Its IUPAC name is 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylcarbamate
PubChem CID44533500
Molecular FormulaC31H38Cl2N4O3
Molecular Weight585.58 g/mol
Exact Mass584.23
IUPAC Name5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylcarbamate
SMILESCN(CCN1CCC(c2c[nH]c3ccccc23)CC1)C(=O)OCCCCCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H38Cl2N4O3/c1-36(18-19-37-16-13-24(14-17-37)26-22-35-29-8-4-3-7-25(26)29)31(39)40-20-6-2-5-15-34-30(38)12-10-23-9-11-27(32)28(33)21-23/h3-4,7-12,21-22,24,35H,2,5-6,13-20H2,1H3,(H,34,38)/b12-10+
InChIKeyIHDOUWCUEPZZFK-ZRDIBKRKSA-N
XLogP6.72
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.58
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylcarbamate?
The IUPAC name of 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylcarbamate (CID 44533500) is 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylcarbamate is CN(CCN1CCC(c2c[nH]c3ccccc23)CC1)C(=O)OCCCCCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylcarbamate?
The InChIKey is IHDOUWCUEPZZFK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C31H38Cl2N4O3/c1-36(18-19-37-16-13-24(14-17-37)26-22-35-29-8-4-3-7-25(26)29)31(39)40-20-6-2-5-15-34-30(38)12-10-23-9-11-27(32)28(33)21-23/h3-4,7-12,21-22,24,35H,2,5-6,13-20H2,1H3,(H,34,38)/b12-10+.
What are the key properties of 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylcarbamate?
5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylcarbamate has a molecular weight of 585.58 g/mol, XLogP of 6.72, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 44533500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).