3-(1,4-diazepan-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide

C26H30N6O2 — CID 52933429

IUPAC3-(1,4-diazepan-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCOC1=CC=CC(=C1)CNC(=O)C2=C(C3=C(N2)C=C(C=C3)C4=CNN=C4)CN5CCCNCC5
InChIInChI=1S/C26H30N6O2/c1-34-21-5-2-4-18(12-21)14-28-26(33)25-23(17-32-10-3-8-27-9-11-32)22-7-6-19(13-24(22)31-25)20-15-29-30-16-20/h2,4-7,12-13,15-16,27,31H,3,8-11,14,17H2,1H3,(H,28,33)(H,29,30)
InChIKeyXQRURWYFVKRWAH-UHFFFAOYSA-N
MW458.60 g/mol
LogP2.60
Rot. Bonds7

About 3-(1,4-diazepan-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide

3-(1,4-diazepan-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 52933429) has the molecular formula C26H30N6O2 and a molecular weight of 458.60 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-(1,4-diazepan-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
PubChem CID52933429
Molecular FormulaC26H30N6O2
Molecular Weight458.60 g/mol
Exact Mass458.24
IUPAC Name3-(1,4-diazepan-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCOC1=CC=CC(=C1)CNC(=O)C2=C(C3=C(N2)C=C(C=C3)C4=CNN=C4)CN5CCCNCC5
InChIInChI=1S/C26H30N6O2/c1-34-21-5-2-4-18(12-21)14-28-26(33)25-23(17-32-10-3-8-27-9-11-32)22-7-6-19(13-24(22)31-25)20-15-29-30-16-20/h2,4-7,12-13,15-16,27,31H,3,8-11,14,17H2,1H3,(H,28,33)(H,29,30)
InChIKeyXQRURWYFVKRWAH-UHFFFAOYSA-N
XLogP2.60
TPSA98.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity665

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
The IUPAC name of 3-(1,4-diazepan-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide (CID 52933429) is 3-(1,4-diazepan-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for 3-(1,4-diazepan-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
The canonical SMILES for 3-(1,4-diazepan-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide is COC1=CC=CC(=C1)CNC(=O)C2=C(C3=C(N2)C=C(C=C3)C4=CNN=C4)CN5CCCNCC5.
What is the InChIKey of 3-(1,4-diazepan-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
The InChIKey is XQRURWYFVKRWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-34-21-5-2-4-18(12-21)14-28-26(33)25-23(17-32-10-3-8-27-9-11-32)22-7-6-19(13-24(22)31-25)20-15-29-30-16-20/h2,4-7,12-13,15-16,27,31H,3,8-11,14,17H2,1H3,(H,28,33)(H,29,30).
What are the key properties of 3-(1,4-diazepan-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
3-(1,4-diazepan-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 458.60 g/mol, XLogP of 2.60, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 52933429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).