N-[4-[4-(6-ethyl-1,3-benzodioxol-5-yl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide

C26H32N4O4 — CID 146451664

IUPACN-[4-[4-(6-ethyl-1,3-benzodioxol-5-yl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide
SMILESCCc1cc2c(cc1N1CCN(CC(O)CCNC(=O)c3cc4ccccc4[nH]3)CC1)OCO2
InChIInChI=1S/C26H32N4O4/c1-2-18-14-24-25(34-17-33-24)15-23(18)30-11-9-29(10-12-30)16-20(31)7-8-27-26(32)22-13-19-5-3-4-6-21(19)28-22/h3-6,13-15,20,28,31H,2,7-12,16-17H2,1H3,(H,27,32)
InChIKeyDGZKLXNLBCVGGK-UHFFFAOYSA-N
MW464.57 g/mol
LogP2.76
Rot. Bonds8

About N-[4-[4-(6-ethyl-1,3-benzodioxol-5-yl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide

N-[4-[4-(6-ethyl-1,3-benzodioxol-5-yl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide (PubChem CID 146451664) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[4-[4-(6-ethyl-1,3-benzodioxol-5-yl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(6-ethyl-1,3-benzodioxol-5-yl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide
PubChem CID146451664
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC NameN-[4-[4-(6-ethyl-1,3-benzodioxol-5-yl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide
SMILESCCc1cc2c(cc1N1CCN(CC(O)CCNC(=O)c3cc4ccccc4[nH]3)CC1)OCO2
InChIInChI=1S/C26H32N4O4/c1-2-18-14-24-25(34-17-33-24)15-23(18)30-11-9-29(10-12-30)16-20(31)7-8-27-26(32)22-13-19-5-3-4-6-21(19)28-22/h3-6,13-15,20,28,31H,2,7-12,16-17H2,1H3,(H,27,32)
InChIKeyDGZKLXNLBCVGGK-UHFFFAOYSA-N
XLogP2.76
TPSA90.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(6-ethyl-1,3-benzodioxol-5-yl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[4-(6-ethyl-1,3-benzodioxol-5-yl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide (CID 146451664) is N-[4-[4-(6-ethyl-1,3-benzodioxol-5-yl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[4-(6-ethyl-1,3-benzodioxol-5-yl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[4-(6-ethyl-1,3-benzodioxol-5-yl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide is CCc1cc2c(cc1N1CCN(CC(O)CCNC(=O)c3cc4ccccc4[nH]3)CC1)OCO2.
What is the InChIKey of N-[4-[4-(6-ethyl-1,3-benzodioxol-5-yl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide?
The InChIKey is DGZKLXNLBCVGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-2-18-14-24-25(34-17-33-24)15-23(18)30-11-9-29(10-12-30)16-20(31)7-8-27-26(32)22-13-19-5-3-4-6-21(19)28-22/h3-6,13-15,20,28,31H,2,7-12,16-17H2,1H3,(H,27,32).
What are the key properties of N-[4-[4-(6-ethyl-1,3-benzodioxol-5-yl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide?
N-[4-[4-(6-ethyl-1,3-benzodioxol-5-yl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(6-ethyl-1,3-benzodioxol-5-yl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 146451664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).