2-[[4-(2,3-dihydro-1H-inden-5-yl)-1H-indol-2-yl]methyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyridin-3-amine

C30H29N3 — CID 145249762

IUPAC2-[[4-(2,3-dihydro-1H-inden-5-yl)-1H-indol-2-yl]methyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyridin-3-amine
SMILESC=C/C=C\C(=C/C)c1ccc(N)c(Cc2cc3c(-c4ccc5c(c4)CCC5)cccc3[nH]2)n1
InChIInChI=1S/C30H29N3/c1-3-5-8-20(4-2)28-16-15-27(31)30(33-28)19-24-18-26-25(11-7-12-29(26)32-24)23-14-13-21-9-6-10-22(21)17-23/h3-5,7-8,11-18,32H,1,6,9-10,19,31H2,2H3/b8-5-,20-4+
InChIKeyORYRLNFZCCXEPX-BGSINUBSSA-N
MW431.58 g/mol
LogP7.04
Rot. Bonds6

About 2-[[4-(2,3-dihydro-1H-inden-5-yl)-1H-indol-2-yl]methyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyridin-3-amine

2-[[4-(2,3-dihydro-1H-inden-5-yl)-1H-indol-2-yl]methyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyridin-3-amine (PubChem CID 145249762) has the molecular formula C30H29N3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-[[4-(2,3-dihydro-1H-inden-5-yl)-1H-indol-2-yl]methyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyridin-3-amine.

Molecular Properties

Compound Name2-[[4-(2,3-dihydro-1H-inden-5-yl)-1H-indol-2-yl]methyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyridin-3-amine
PubChem CID145249762
Molecular FormulaC30H29N3
Molecular Weight431.58 g/mol
Exact Mass431.24
IUPAC Name2-[[4-(2,3-dihydro-1H-inden-5-yl)-1H-indol-2-yl]methyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyridin-3-amine
SMILESC=C/C=C\C(=C/C)c1ccc(N)c(Cc2cc3c(-c4ccc5c(c4)CCC5)cccc3[nH]2)n1
InChIInChI=1S/C30H29N3/c1-3-5-8-20(4-2)28-16-15-27(31)30(33-28)19-24-18-26-25(11-7-12-29(26)32-24)23-14-13-21-9-6-10-22(21)17-23/h3-5,7-8,11-18,32H,1,6,9-10,19,31H2,2H3/b8-5-,20-4+
InChIKeyORYRLNFZCCXEPX-BGSINUBSSA-N
XLogP7.04
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[4-(2,3-dihydro-1H-inden-5-yl)-1H-indol-2-yl]methyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dihydro-1H-inden-5-yl)-1H-indol-2-yl]methyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyridin-3-amine?
The IUPAC name of 2-[[4-(2,3-dihydro-1H-inden-5-yl)-1H-indol-2-yl]methyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyridin-3-amine (CID 145249762) is 2-[[4-(2,3-dihydro-1H-inden-5-yl)-1H-indol-2-yl]methyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyridin-3-amine.
What is the SMILES notation for 2-[[4-(2,3-dihydro-1H-inden-5-yl)-1H-indol-2-yl]methyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyridin-3-amine?
The canonical SMILES for 2-[[4-(2,3-dihydro-1H-inden-5-yl)-1H-indol-2-yl]methyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyridin-3-amine is C=C/C=C\C(=C/C)c1ccc(N)c(Cc2cc3c(-c4ccc5c(c4)CCC5)cccc3[nH]2)n1.
What is the InChIKey of 2-[[4-(2,3-dihydro-1H-inden-5-yl)-1H-indol-2-yl]methyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyridin-3-amine?
The InChIKey is ORYRLNFZCCXEPX-BGSINUBSSA-N. The full InChI is InChI=1S/C30H29N3/c1-3-5-8-20(4-2)28-16-15-27(31)30(33-28)19-24-18-26-25(11-7-12-29(26)32-24)23-14-13-21-9-6-10-22(21)17-23/h3-5,7-8,11-18,32H,1,6,9-10,19,31H2,2H3/b8-5-,20-4+.
What are the key properties of 2-[[4-(2,3-dihydro-1H-inden-5-yl)-1H-indol-2-yl]methyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyridin-3-amine?
2-[[4-(2,3-dihydro-1H-inden-5-yl)-1H-indol-2-yl]methyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyridin-3-amine has a molecular weight of 431.58 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dihydro-1H-inden-5-yl)-1H-indol-2-yl]methyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyridin-3-amine is sourced from PubChem (CID 145249762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).