6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide

C28H31N5O — CID 147984686

IUPAC6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)NCCN3CCCCC3)n(Cc3cccc4ccccc34)c2c1
InChIInChI=1S/C28H31N5O/c29-27(30)22-12-11-21-17-26(28(34)31-13-16-32-14-4-1-5-15-32)33(25(21)18-22)19-23-9-6-8-20-7-2-3-10-24(20)23/h2-3,6-12,17-18H,1,4-5,13-16,19H2,(H3,29,30)(H,31,34)
InChIKeyITXGVVHXZDKABY-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.34
Rot. Bonds7

About 6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide

6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide (PubChem CID 147984686) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide.

Molecular Properties

Compound Name6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide
PubChem CID147984686
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)NCCN3CCCCC3)n(Cc3cccc4ccccc34)c2c1
InChIInChI=1S/C28H31N5O/c29-27(30)22-12-11-21-17-26(28(34)31-13-16-32-14-4-1-5-15-32)33(25(21)18-22)19-23-9-6-8-20-7-2-3-10-24(20)23/h2-3,6-12,17-18H,1,4-5,13-16,19H2,(H3,29,30)(H,31,34)
InChIKeyITXGVVHXZDKABY-UHFFFAOYSA-N
XLogP4.34
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide?
The IUPAC name of 6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide (CID 147984686) is 6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide.
What is the SMILES notation for 6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide?
The canonical SMILES for 6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide is [H]/N=C(\N)c1ccc2cc(C(=O)NCCN3CCCCC3)n(Cc3cccc4ccccc34)c2c1.
What is the InChIKey of 6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide?
The InChIKey is ITXGVVHXZDKABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c29-27(30)22-12-11-21-17-26(28(34)31-13-16-32-14-4-1-5-15-32)33(25(21)18-22)19-23-9-6-8-20-7-2-3-10-24(20)23/h2-3,6-12,17-18H,1,4-5,13-16,19H2,(H3,29,30)(H,31,34).
What are the key properties of 6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide?
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide is sourced from PubChem (CID 147984686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).