N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-pyrimidin-5-ylbenzamide

C22H20N6O — CID 135418493

IUPACN-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-pyrimidin-5-ylbenzamide
SMILES[H]/N=C(\N)c1c[nH]c2ccc(CCNC(=O)c3ccc(-c4cncnc4)cc3)cc12
InChIInChI=1S/C22H20N6O/c23-21(24)19-12-28-20-6-1-14(9-18(19)20)7-8-27-22(29)16-4-2-15(3-5-16)17-10-25-13-26-11-17/h1-6,9-13,28H,7-8H2,(H3,23,24)(H,27,29)
InChIKeyBMGGLSOEQSKZKP-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.88
Rot. Bonds6

About N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-pyrimidin-5-ylbenzamide

N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-pyrimidin-5-ylbenzamide (PubChem CID 135418493) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-pyrimidin-5-ylbenzamide.

Molecular Properties

Compound NameN-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-pyrimidin-5-ylbenzamide
PubChem CID135418493
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC NameN-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-pyrimidin-5-ylbenzamide
SMILES[H]/N=C(\N)c1c[nH]c2ccc(CCNC(=O)c3ccc(-c4cncnc4)cc3)cc12
InChIInChI=1S/C22H20N6O/c23-21(24)19-12-28-20-6-1-14(9-18(19)20)7-8-27-22(29)16-4-2-15(3-5-16)17-10-25-13-26-11-17/h1-6,9-13,28H,7-8H2,(H3,23,24)(H,27,29)
InChIKeyBMGGLSOEQSKZKP-UHFFFAOYSA-N
XLogP2.88
TPSA120.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.88
H-Bond Donors ≤ 54
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 N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-pyrimidin-5-ylbenzamide?
The IUPAC name of N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-pyrimidin-5-ylbenzamide (CID 135418493) is N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-pyrimidin-5-ylbenzamide.
What is the SMILES notation for N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-pyrimidin-5-ylbenzamide?
The canonical SMILES for N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-pyrimidin-5-ylbenzamide is [H]/N=C(\N)c1c[nH]c2ccc(CCNC(=O)c3ccc(-c4cncnc4)cc3)cc12.
What is the InChIKey of N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-pyrimidin-5-ylbenzamide?
The InChIKey is BMGGLSOEQSKZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c23-21(24)19-12-28-20-6-1-14(9-18(19)20)7-8-27-22(29)16-4-2-15(3-5-16)17-10-25-13-26-11-17/h1-6,9-13,28H,7-8H2,(H3,23,24)(H,27,29).
What are the key properties of N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-pyrimidin-5-ylbenzamide?
N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-pyrimidin-5-ylbenzamide has a molecular weight of 384.44 g/mol, XLogP of 2.88, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-pyrimidin-5-ylbenzamide is sourced from PubChem (CID 135418493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).