1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]indole-2-carboxamide

C28H42N4O4 — CID 58355366

IUPAC1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]indole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)cc2ccccc21
InChIInChI=1S/C28H42N4O4/c1-21(2)20-32(24-16-23(18-29-19-24)27(33)30-11-14-36-15-12-30)28(34)26-17-22-8-4-5-9-25(22)31(26)10-6-7-13-35-3/h4-5,8-9,17,21,23-24,29H,6-7,10-16,18-20H2,1-3H3/t23-,24+/m1/s1
InChIKeyWXKSQSDEXOSWHB-RPWUZVMVSA-N
MW498.67 g/mol
LogP3.00
Rot. Bonds10

About 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]indole-2-carboxamide

1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]indole-2-carboxamide (PubChem CID 58355366) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]indole-2-carboxamide.

Molecular Properties

Compound Name1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]indole-2-carboxamide
PubChem CID58355366
Molecular FormulaC28H42N4O4
Molecular Weight498.67 g/mol
Exact Mass498.32
IUPAC Name1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]indole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)cc2ccccc21
InChIInChI=1S/C28H42N4O4/c1-21(2)20-32(24-16-23(18-29-19-24)27(33)30-11-14-36-15-12-30)28(34)26-17-22-8-4-5-9-25(22)31(26)10-6-7-13-35-3/h4-5,8-9,17,21,23-24,29H,6-7,10-16,18-20H2,1-3H3/t23-,24+/m1/s1
InChIKeyWXKSQSDEXOSWHB-RPWUZVMVSA-N
XLogP3.00
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]indole-2-carboxamide?
The IUPAC name of 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]indole-2-carboxamide (CID 58355366) is 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]indole-2-carboxamide.
What is the SMILES notation for 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]indole-2-carboxamide?
The canonical SMILES for 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]indole-2-carboxamide is COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)cc2ccccc21.
What is the InChIKey of 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]indole-2-carboxamide?
The InChIKey is WXKSQSDEXOSWHB-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H42N4O4/c1-21(2)20-32(24-16-23(18-29-19-24)27(33)30-11-14-36-15-12-30)28(34)26-17-22-8-4-5-9-25(22)31(26)10-6-7-13-35-3/h4-5,8-9,17,21,23-24,29H,6-7,10-16,18-20H2,1-3H3/t23-,24+/m1/s1.
What are the key properties of 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]indole-2-carboxamide?
1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]indole-2-carboxamide has a molecular weight of 498.67 g/mol, XLogP of 3.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]indole-2-carboxamide is sourced from PubChem (CID 58355366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).