N-[1-(2-chlorophenyl)-2-methylpropyl]-2-ethyl-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4,7-dihydro-1H-indole-5-carboxamide

C33H40ClN3O2 — CID 123538599

IUPACN-[1-(2-chlorophenyl)-2-methylpropyl]-2-ethyl-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4,7-dihydro-1H-indole-5-carboxamide
SMILESCCc1[nH]c2c(c1-c1ccc(OC3CCN(C)CC3)cc1)CC(C(=O)NC(c1ccccc1Cl)C(C)C)=CC2
InChIInChI=1S/C33H40ClN3O2/c1-5-29-31(22-10-13-24(14-11-22)39-25-16-18-37(4)19-17-25)27-20-23(12-15-30(27)35-29)33(38)36-32(21(2)3)26-8-6-7-9-28(26)34/h6-14,21,25,32,35H,5,15-20H2,1-4H3,(H,36,38)
InChIKeyJTTKHCQZFDPNQU-UHFFFAOYSA-N
MW546.16 g/mol
LogP6.91
Rot. Bonds8

About N-[1-(2-chlorophenyl)-2-methylpropyl]-2-ethyl-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4,7-dihydro-1H-indole-5-carboxamide

N-[1-(2-chlorophenyl)-2-methylpropyl]-2-ethyl-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4,7-dihydro-1H-indole-5-carboxamide (PubChem CID 123538599) has the molecular formula C33H40ClN3O2 and a molecular weight of 546.16 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-methylpropyl]-2-ethyl-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4,7-dihydro-1H-indole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)-2-methylpropyl]-2-ethyl-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4,7-dihydro-1H-indole-5-carboxamide
PubChem CID123538599
Molecular FormulaC33H40ClN3O2
Molecular Weight546.16 g/mol
Exact Mass545.28
IUPAC NameN-[1-(2-chlorophenyl)-2-methylpropyl]-2-ethyl-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4,7-dihydro-1H-indole-5-carboxamide
SMILESCCc1[nH]c2c(c1-c1ccc(OC3CCN(C)CC3)cc1)CC(C(=O)NC(c1ccccc1Cl)C(C)C)=CC2
InChIInChI=1S/C33H40ClN3O2/c1-5-29-31(22-10-13-24(14-11-22)39-25-16-18-37(4)19-17-25)27-20-23(12-15-30(27)35-29)33(38)36-32(21(2)3)26-8-6-7-9-28(26)34/h6-14,21,25,32,35H,5,15-20H2,1-4H3,(H,36,38)
InChIKeyJTTKHCQZFDPNQU-UHFFFAOYSA-N
XLogP6.91
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.16
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-2-methylpropyl]-2-ethyl-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4,7-dihydro-1H-indole-5-carboxamide?
The IUPAC name of N-[1-(2-chlorophenyl)-2-methylpropyl]-2-ethyl-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4,7-dihydro-1H-indole-5-carboxamide (CID 123538599) is N-[1-(2-chlorophenyl)-2-methylpropyl]-2-ethyl-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4,7-dihydro-1H-indole-5-carboxamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)-2-methylpropyl]-2-ethyl-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4,7-dihydro-1H-indole-5-carboxamide?
The canonical SMILES for N-[1-(2-chlorophenyl)-2-methylpropyl]-2-ethyl-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4,7-dihydro-1H-indole-5-carboxamide is CCc1[nH]c2c(c1-c1ccc(OC3CCN(C)CC3)cc1)CC(C(=O)NC(c1ccccc1Cl)C(C)C)=CC2.
What is the InChIKey of N-[1-(2-chlorophenyl)-2-methylpropyl]-2-ethyl-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4,7-dihydro-1H-indole-5-carboxamide?
The InChIKey is JTTKHCQZFDPNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O2/c1-5-29-31(22-10-13-24(14-11-22)39-25-16-18-37(4)19-17-25)27-20-23(12-15-30(27)35-29)33(38)36-32(21(2)3)26-8-6-7-9-28(26)34/h6-14,21,25,32,35H,5,15-20H2,1-4H3,(H,36,38).
What are the key properties of N-[1-(2-chlorophenyl)-2-methylpropyl]-2-ethyl-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4,7-dihydro-1H-indole-5-carboxamide?
N-[1-(2-chlorophenyl)-2-methylpropyl]-2-ethyl-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4,7-dihydro-1H-indole-5-carboxamide has a molecular weight of 546.16 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)-2-methylpropyl]-2-ethyl-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4,7-dihydro-1H-indole-5-carboxamide is sourced from PubChem (CID 123538599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).