2-[4-(4-carbamimidoylphenyl)phenyl]-3a,7a-dihydro-1H-indole-5-carboximidamide

C22H21N5 — CID 164619660

IUPAC2-[4-(4-carbamimidoylphenyl)phenyl]-3a,7a-dihydro-1H-indole-5-carboximidamide
SMILES[H]/N=C(\N)C1=CC2C=C(c3ccc(-c4ccc(/C(N)=N/[H])cc4)cc3)NC2C=C1
InChIInChI=1S/C22H21N5/c23-21(24)16-7-3-14(4-8-16)13-1-5-15(6-2-13)20-12-18-11-17(22(25)26)9-10-19(18)27-20/h1-12,18-19,27H,(H3,23,24)(H3,25,26)
InChIKeyRMVMFNCWHWVTPF-UHFFFAOYSA-N
MW355.45 g/mol
LogP3.00
Rot. Bonds4

About 2-[4-(4-carbamimidoylphenyl)phenyl]-3a,7a-dihydro-1H-indole-5-carboximidamide

2-[4-(4-carbamimidoylphenyl)phenyl]-3a,7a-dihydro-1H-indole-5-carboximidamide (PubChem CID 164619660) has the molecular formula C22H21N5 and a molecular weight of 355.45 g/mol. Its IUPAC name is 2-[4-(4-carbamimidoylphenyl)phenyl]-3a,7a-dihydro-1H-indole-5-carboximidamide.

Molecular Properties

Compound Name2-[4-(4-carbamimidoylphenyl)phenyl]-3a,7a-dihydro-1H-indole-5-carboximidamide
PubChem CID164619660
Molecular FormulaC22H21N5
Molecular Weight355.45 g/mol
Exact Mass355.18
IUPAC Name2-[4-(4-carbamimidoylphenyl)phenyl]-3a,7a-dihydro-1H-indole-5-carboximidamide
SMILES[H]/N=C(\N)C1=CC2C=C(c3ccc(-c4ccc(/C(N)=N/[H])cc4)cc3)NC2C=C1
InChIInChI=1S/C22H21N5/c23-21(24)16-7-3-14(4-8-16)13-1-5-15(6-2-13)20-12-18-11-17(22(25)26)9-10-19(18)27-20/h1-12,18-19,27H,(H3,23,24)(H3,25,26)
InChIKeyRMVMFNCWHWVTPF-UHFFFAOYSA-N
XLogP3.00
TPSA111.77 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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 2-[4-(4-carbamimidoylphenyl)phenyl]-3a,7a-dihydro-1H-indole-5-carboximidamide?
The IUPAC name of 2-[4-(4-carbamimidoylphenyl)phenyl]-3a,7a-dihydro-1H-indole-5-carboximidamide (CID 164619660) is 2-[4-(4-carbamimidoylphenyl)phenyl]-3a,7a-dihydro-1H-indole-5-carboximidamide.
What is the SMILES notation for 2-[4-(4-carbamimidoylphenyl)phenyl]-3a,7a-dihydro-1H-indole-5-carboximidamide?
The canonical SMILES for 2-[4-(4-carbamimidoylphenyl)phenyl]-3a,7a-dihydro-1H-indole-5-carboximidamide is [H]/N=C(\N)C1=CC2C=C(c3ccc(-c4ccc(/C(N)=N/[H])cc4)cc3)NC2C=C1.
What is the InChIKey of 2-[4-(4-carbamimidoylphenyl)phenyl]-3a,7a-dihydro-1H-indole-5-carboximidamide?
The InChIKey is RMVMFNCWHWVTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5/c23-21(24)16-7-3-14(4-8-16)13-1-5-15(6-2-13)20-12-18-11-17(22(25)26)9-10-19(18)27-20/h1-12,18-19,27H,(H3,23,24)(H3,25,26).
What are the key properties of 2-[4-(4-carbamimidoylphenyl)phenyl]-3a,7a-dihydro-1H-indole-5-carboximidamide?
2-[4-(4-carbamimidoylphenyl)phenyl]-3a,7a-dihydro-1H-indole-5-carboximidamide has a molecular weight of 355.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-carbamimidoylphenyl)phenyl]-3a,7a-dihydro-1H-indole-5-carboximidamide is sourced from PubChem (CID 164619660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).