1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide

C35H43ClN4O3 — CID 58967562

IUPAC1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
SMILESCc1cccc(CNC(=O)c2cn(CCCN3CCN(CCOc4ccc(Cl)cc4)CC3)c3c(OC(C)C)cccc23)c1
InChIInChI=1S/C35H43ClN4O3/c1-26(2)43-33-10-5-9-31-32(35(41)37-24-28-8-4-7-27(3)23-28)25-40(34(31)33)16-6-15-38-17-19-39(20-18-38)21-22-42-30-13-11-29(36)12-14-30/h4-5,7-14,23,25-26H,6,15-22,24H2,1-3H3,(H,37,41)
InChIKeyKDXZVKKJNLMTRM-UHFFFAOYSA-N
MW603.21 g/mol
LogP6.41
Rot. Bonds13

About 1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide

1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (PubChem CID 58967562) has the molecular formula C35H43ClN4O3 and a molecular weight of 603.21 g/mol. Its IUPAC name is 1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
PubChem CID58967562
Molecular FormulaC35H43ClN4O3
Molecular Weight603.21 g/mol
Exact Mass602.30
IUPAC Name1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
SMILESCc1cccc(CNC(=O)c2cn(CCCN3CCN(CCOc4ccc(Cl)cc4)CC3)c3c(OC(C)C)cccc23)c1
InChIInChI=1S/C35H43ClN4O3/c1-26(2)43-33-10-5-9-31-32(35(41)37-24-28-8-4-7-27(3)23-28)25-40(34(31)33)16-6-15-38-17-19-39(20-18-38)21-22-42-30-13-11-29(36)12-14-30/h4-5,7-14,23,25-26H,6,15-22,24H2,1-3H3,(H,37,41)
InChIKeyKDXZVKKJNLMTRM-UHFFFAOYSA-N
XLogP6.41
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.21
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
The IUPAC name of 1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (CID 58967562) is 1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide.
What is the SMILES notation for 1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
The canonical SMILES for 1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide is Cc1cccc(CNC(=O)c2cn(CCCN3CCN(CCOc4ccc(Cl)cc4)CC3)c3c(OC(C)C)cccc23)c1.
What is the InChIKey of 1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
The InChIKey is KDXZVKKJNLMTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClN4O3/c1-26(2)43-33-10-5-9-31-32(35(41)37-24-28-8-4-7-27(3)23-28)25-40(34(31)33)16-6-15-38-17-19-39(20-18-38)21-22-42-30-13-11-29(36)12-14-30/h4-5,7-14,23,25-26H,6,15-22,24H2,1-3H3,(H,37,41).
What are the key properties of 1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide has a molecular weight of 603.21 g/mol, XLogP of 6.41, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide is sourced from PubChem (CID 58967562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).