N-[2-methyl-4-[3-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]phenyl]-1H-indole-6-carboxamide

C26H32N4O — CID 25263579

IUPACN-[2-methyl-4-[3-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]phenyl]-1H-indole-6-carboxamide
SMILESCc1cc(N2CCC(CN3CCCC3C)C2)ccc1NC(=O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C26H32N4O/c1-18-14-23(30-13-10-20(17-30)16-29-12-3-4-19(29)2)7-8-24(18)28-26(31)22-6-5-21-9-11-27-25(21)15-22/h5-9,11,14-15,19-20,27H,3-4,10,12-13,16-17H2,1-2H3,(H,28,31)
InChIKeyMOLASSDTWOISGN-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.04
Rot. Bonds5

About N-[2-methyl-4-[3-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]phenyl]-1H-indole-6-carboxamide

N-[2-methyl-4-[3-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]phenyl]-1H-indole-6-carboxamide (PubChem CID 25263579) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is N-[2-methyl-4-[3-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]phenyl]-1H-indole-6-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-4-[3-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]phenyl]-1H-indole-6-carboxamide
PubChem CID25263579
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC NameN-[2-methyl-4-[3-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]phenyl]-1H-indole-6-carboxamide
SMILESCc1cc(N2CCC(CN3CCCC3C)C2)ccc1NC(=O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C26H32N4O/c1-18-14-23(30-13-10-20(17-30)16-29-12-3-4-19(29)2)7-8-24(18)28-26(31)22-6-5-21-9-11-27-25(21)15-22/h5-9,11,14-15,19-20,27H,3-4,10,12-13,16-17H2,1-2H3,(H,28,31)
InChIKeyMOLASSDTWOISGN-UHFFFAOYSA-N
XLogP5.04
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[3-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]phenyl]-1H-indole-6-carboxamide?
The IUPAC name of N-[2-methyl-4-[3-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]phenyl]-1H-indole-6-carboxamide (CID 25263579) is N-[2-methyl-4-[3-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]phenyl]-1H-indole-6-carboxamide.
What is the SMILES notation for N-[2-methyl-4-[3-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]phenyl]-1H-indole-6-carboxamide?
The canonical SMILES for N-[2-methyl-4-[3-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]phenyl]-1H-indole-6-carboxamide is Cc1cc(N2CCC(CN3CCCC3C)C2)ccc1NC(=O)c1ccc2cc[nH]c2c1.
What is the InChIKey of N-[2-methyl-4-[3-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]phenyl]-1H-indole-6-carboxamide?
The InChIKey is MOLASSDTWOISGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-18-14-23(30-13-10-20(17-30)16-29-12-3-4-19(29)2)7-8-24(18)28-26(31)22-6-5-21-9-11-27-25(21)15-22/h5-9,11,14-15,19-20,27H,3-4,10,12-13,16-17H2,1-2H3,(H,28,31).
What are the key properties of N-[2-methyl-4-[3-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]phenyl]-1H-indole-6-carboxamide?
N-[2-methyl-4-[3-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]phenyl]-1H-indole-6-carboxamide has a molecular weight of 416.57 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[3-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]phenyl]-1H-indole-6-carboxamide is sourced from PubChem (CID 25263579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).