4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide

C29H35Cl2N5O2 — CID 159998443

IUPAC4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
SMILESCC(=O)NCC(C1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C29H35Cl2N5O2/c1-19(37)32-18-28(35-12-8-20(9-13-35)24-17-33-27-5-3-2-4-23(24)27)21-10-14-36(15-11-21)29(38)34-22-6-7-25(30)26(31)16-22/h2-7,16-17,20-21,28,33H,8-15,18H2,1H3,(H,32,37)(H,34,38)
InChIKeyOHVUUUNKPCNGKY-UHFFFAOYSA-N
MW556.54 g/mol
LogP6.10
Rot. Bonds6

About 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide

4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide (PubChem CID 159998443) has the molecular formula C29H35Cl2N5O2 and a molecular weight of 556.54 g/mol. Its IUPAC name is 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
PubChem CID159998443
Molecular FormulaC29H35Cl2N5O2
Molecular Weight556.54 g/mol
Exact Mass555.22
IUPAC Name4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
SMILESCC(=O)NCC(C1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C29H35Cl2N5O2/c1-19(37)32-18-28(35-12-8-20(9-13-35)24-17-33-27-5-3-2-4-23(24)27)21-10-14-36(15-11-21)29(38)34-22-6-7-25(30)26(31)16-22/h2-7,16-17,20-21,28,33H,8-15,18H2,1H3,(H,32,37)(H,34,38)
InChIKeyOHVUUUNKPCNGKY-UHFFFAOYSA-N
XLogP6.10
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.54
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide (CID 159998443) is 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide is CC(=O)NCC(C1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide?
The InChIKey is OHVUUUNKPCNGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N5O2/c1-19(37)32-18-28(35-12-8-20(9-13-35)24-17-33-27-5-3-2-4-23(24)27)21-10-14-36(15-11-21)29(38)34-22-6-7-25(30)26(31)16-22/h2-7,16-17,20-21,28,33H,8-15,18H2,1H3,(H,32,37)(H,34,38).
What are the key properties of 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide?
4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide has a molecular weight of 556.54 g/mol, XLogP of 6.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 159998443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).