(1Z)-1-(1-aminoethylidene)-5-N-(1H-indol-4-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine

C25H30N6 — CID 166878346

IUPAC(1Z)-1-(1-aminoethylidene)-5-N-(1H-indol-4-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine
SMILESC/C(N)=C1\c2ccc(C3=CCNCC3)cc2C(Nc2cccc3[nH]ccc23)CCN1N
InChIInChI=1S/C25H30N6/c1-16(26)25-19-6-5-18(17-7-11-28-12-8-17)15-21(19)24(10-14-31(25)27)30-23-4-2-3-22-20(23)9-13-29-22/h2-7,9,13,15,24,28-30H,8,10-12,14,26-27H2,1H3/b25-16-
InChIKeyJFRUZPQSIANFPA-XYGWBWBKSA-N
MW414.56 g/mol
LogP3.92
Rot. Bonds3

About (1Z)-1-(1-aminoethylidene)-5-N-(1H-indol-4-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine

(1Z)-1-(1-aminoethylidene)-5-N-(1H-indol-4-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine (PubChem CID 166878346) has the molecular formula C25H30N6 and a molecular weight of 414.56 g/mol. Its IUPAC name is (1Z)-1-(1-aminoethylidene)-5-N-(1H-indol-4-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine.

Molecular Properties

Compound Name(1Z)-1-(1-aminoethylidene)-5-N-(1H-indol-4-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine
PubChem CID166878346
Molecular FormulaC25H30N6
Molecular Weight414.56 g/mol
Exact Mass414.25
IUPAC Name(1Z)-1-(1-aminoethylidene)-5-N-(1H-indol-4-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine
SMILESC/C(N)=C1\c2ccc(C3=CCNCC3)cc2C(Nc2cccc3[nH]ccc23)CCN1N
InChIInChI=1S/C25H30N6/c1-16(26)25-19-6-5-18(17-7-11-28-12-8-17)15-21(19)24(10-14-31(25)27)30-23-4-2-3-22-20(23)9-13-29-22/h2-7,9,13,15,24,28-30H,8,10-12,14,26-27H2,1H3/b25-16-
InChIKeyJFRUZPQSIANFPA-XYGWBWBKSA-N
XLogP3.92
TPSA95.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(1-aminoethylidene)-5-N-(1H-indol-4-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine?
The IUPAC name of (1Z)-1-(1-aminoethylidene)-5-N-(1H-indol-4-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine (CID 166878346) is (1Z)-1-(1-aminoethylidene)-5-N-(1H-indol-4-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine.
What is the SMILES notation for (1Z)-1-(1-aminoethylidene)-5-N-(1H-indol-4-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine?
The canonical SMILES for (1Z)-1-(1-aminoethylidene)-5-N-(1H-indol-4-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine is C/C(N)=C1\c2ccc(C3=CCNCC3)cc2C(Nc2cccc3[nH]ccc23)CCN1N.
What is the InChIKey of (1Z)-1-(1-aminoethylidene)-5-N-(1H-indol-4-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine?
The InChIKey is JFRUZPQSIANFPA-XYGWBWBKSA-N. The full InChI is InChI=1S/C25H30N6/c1-16(26)25-19-6-5-18(17-7-11-28-12-8-17)15-21(19)24(10-14-31(25)27)30-23-4-2-3-22-20(23)9-13-29-22/h2-7,9,13,15,24,28-30H,8,10-12,14,26-27H2,1H3/b25-16-.
What are the key properties of (1Z)-1-(1-aminoethylidene)-5-N-(1H-indol-4-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine?
(1Z)-1-(1-aminoethylidene)-5-N-(1H-indol-4-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine has a molecular weight of 414.56 g/mol, XLogP of 3.92, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(1-aminoethylidene)-5-N-(1H-indol-4-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine is sourced from PubChem (CID 166878346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).