3-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-1H-indole-5-carboxamide

C30H34Cl2N4O2 — CID 44534084

IUPAC3-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-1H-indole-5-carboxamide
SMILESNC(=O)c1ccc2[nH]cc(C3CCN(CC4CCC(NC(=O)/C=C/c5ccc(Cl)c(Cl)c5)CC4)CC3)c2c1
InChIInChI=1S/C30H34Cl2N4O2/c31-26-8-3-19(15-27(26)32)4-10-29(37)35-23-6-1-20(2-7-23)18-36-13-11-21(12-14-36)25-17-34-28-9-5-22(30(33)38)16-24(25)28/h3-5,8-10,15-17,20-21,23,34H,1-2,6-7,11-14,18H2,(H2,33,38)(H,35,37)/b10-4+
InChIKeyHLUKEUMFNPRECN-ONNFQVAWSA-N
MW553.53 g/mol
LogP6.14
Rot. Bonds7

About 3-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-1H-indole-5-carboxamide

3-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-1H-indole-5-carboxamide (PubChem CID 44534084) has the molecular formula C30H34Cl2N4O2 and a molecular weight of 553.53 g/mol. Its IUPAC name is 3-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-1H-indole-5-carboxamide
PubChem CID44534084
Molecular FormulaC30H34Cl2N4O2
Molecular Weight553.53 g/mol
Exact Mass552.21
IUPAC Name3-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-1H-indole-5-carboxamide
SMILESNC(=O)c1ccc2[nH]cc(C3CCN(CC4CCC(NC(=O)/C=C/c5ccc(Cl)c(Cl)c5)CC4)CC3)c2c1
InChIInChI=1S/C30H34Cl2N4O2/c31-26-8-3-19(15-27(26)32)4-10-29(37)35-23-6-1-20(2-7-23)18-36-13-11-21(12-14-36)25-17-34-28-9-5-22(30(33)38)16-24(25)28/h3-5,8-10,15-17,20-21,23,34H,1-2,6-7,11-14,18H2,(H2,33,38)(H,35,37)/b10-4+
InChIKeyHLUKEUMFNPRECN-ONNFQVAWSA-N
XLogP6.14
TPSA91.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-1H-indole-5-carboxamide?
The IUPAC name of 3-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-1H-indole-5-carboxamide (CID 44534084) is 3-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-1H-indole-5-carboxamide?
The canonical SMILES for 3-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-1H-indole-5-carboxamide is NC(=O)c1ccc2[nH]cc(C3CCN(CC4CCC(NC(=O)/C=C/c5ccc(Cl)c(Cl)c5)CC4)CC3)c2c1.
What is the InChIKey of 3-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-1H-indole-5-carboxamide?
The InChIKey is HLUKEUMFNPRECN-ONNFQVAWSA-N. The full InChI is InChI=1S/C30H34Cl2N4O2/c31-26-8-3-19(15-27(26)32)4-10-29(37)35-23-6-1-20(2-7-23)18-36-13-11-21(12-14-36)25-17-34-28-9-5-22(30(33)38)16-24(25)28/h3-5,8-10,15-17,20-21,23,34H,1-2,6-7,11-14,18H2,(H2,33,38)(H,35,37)/b10-4+.
What are the key properties of 3-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-1H-indole-5-carboxamide?
3-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-1H-indole-5-carboxamide has a molecular weight of 553.53 g/mol, XLogP of 6.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]-1H-indole-5-carboxamide is sourced from PubChem (CID 44534084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).