1-[1-[2-[2-methoxy-5-(2-methylpropanoylamino)phenyl]ethyl]piperidin-4-yl]indole-6-carboxamide

C27H34N4O3 — CID 69265977

IUPAC1-[1-[2-[2-methoxy-5-(2-methylpropanoylamino)phenyl]ethyl]piperidin-4-yl]indole-6-carboxamide
SMILESCOc1ccc(NC(=O)C(C)C)cc1CCN1CCC(n2ccc3ccc(C(N)=O)cc32)CC1
InChIInChI=1S/C27H34N4O3/c1-18(2)27(33)29-22-6-7-25(34-3)20(16-22)8-12-30-13-10-23(11-14-30)31-15-9-19-4-5-21(26(28)32)17-24(19)31/h4-7,9,15-18,23H,8,10-14H2,1-3H3,(H2,28,32)(H,29,33)
InChIKeyVFPIVBWHXZGVNS-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.22
Rot. Bonds8

About 1-[1-[2-[2-methoxy-5-(2-methylpropanoylamino)phenyl]ethyl]piperidin-4-yl]indole-6-carboxamide

1-[1-[2-[2-methoxy-5-(2-methylpropanoylamino)phenyl]ethyl]piperidin-4-yl]indole-6-carboxamide (PubChem CID 69265977) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-[1-[2-[2-methoxy-5-(2-methylpropanoylamino)phenyl]ethyl]piperidin-4-yl]indole-6-carboxamide.

Molecular Properties

Compound Name1-[1-[2-[2-methoxy-5-(2-methylpropanoylamino)phenyl]ethyl]piperidin-4-yl]indole-6-carboxamide
PubChem CID69265977
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name1-[1-[2-[2-methoxy-5-(2-methylpropanoylamino)phenyl]ethyl]piperidin-4-yl]indole-6-carboxamide
SMILESCOc1ccc(NC(=O)C(C)C)cc1CCN1CCC(n2ccc3ccc(C(N)=O)cc32)CC1
InChIInChI=1S/C27H34N4O3/c1-18(2)27(33)29-22-6-7-25(34-3)20(16-22)8-12-30-13-10-23(11-14-30)31-15-9-19-4-5-21(26(28)32)17-24(19)31/h4-7,9,15-18,23H,8,10-14H2,1-3H3,(H2,28,32)(H,29,33)
InChIKeyVFPIVBWHXZGVNS-UHFFFAOYSA-N
XLogP4.22
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[2-methoxy-5-(2-methylpropanoylamino)phenyl]ethyl]piperidin-4-yl]indole-6-carboxamide?
The IUPAC name of 1-[1-[2-[2-methoxy-5-(2-methylpropanoylamino)phenyl]ethyl]piperidin-4-yl]indole-6-carboxamide (CID 69265977) is 1-[1-[2-[2-methoxy-5-(2-methylpropanoylamino)phenyl]ethyl]piperidin-4-yl]indole-6-carboxamide.
What is the SMILES notation for 1-[1-[2-[2-methoxy-5-(2-methylpropanoylamino)phenyl]ethyl]piperidin-4-yl]indole-6-carboxamide?
The canonical SMILES for 1-[1-[2-[2-methoxy-5-(2-methylpropanoylamino)phenyl]ethyl]piperidin-4-yl]indole-6-carboxamide is COc1ccc(NC(=O)C(C)C)cc1CCN1CCC(n2ccc3ccc(C(N)=O)cc32)CC1.
What is the InChIKey of 1-[1-[2-[2-methoxy-5-(2-methylpropanoylamino)phenyl]ethyl]piperidin-4-yl]indole-6-carboxamide?
The InChIKey is VFPIVBWHXZGVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-18(2)27(33)29-22-6-7-25(34-3)20(16-22)8-12-30-13-10-23(11-14-30)31-15-9-19-4-5-21(26(28)32)17-24(19)31/h4-7,9,15-18,23H,8,10-14H2,1-3H3,(H2,28,32)(H,29,33).
What are the key properties of 1-[1-[2-[2-methoxy-5-(2-methylpropanoylamino)phenyl]ethyl]piperidin-4-yl]indole-6-carboxamide?
1-[1-[2-[2-methoxy-5-(2-methylpropanoylamino)phenyl]ethyl]piperidin-4-yl]indole-6-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[2-methoxy-5-(2-methylpropanoylamino)phenyl]ethyl]piperidin-4-yl]indole-6-carboxamide is sourced from PubChem (CID 69265977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).