3-(1H-indol-2-yl)-1,6-dihydrocyclohepta[b]pyrrole

C17H14N2 — CID 137382557

IUPAC3-(1H-indol-2-yl)-1,6-dihydrocyclohepta[b]pyrrole
SMILESC1=Cc2[nH]cc(-c3cc4ccccc4[nH]3)c2C=CC1
InChIInChI=1S/C17H14N2/c1-2-7-13-14(11-18-16(13)9-3-1)17-10-12-6-4-5-8-15(12)19-17/h2-11,18-19H,1H2
InChIKeyMSPKPXOTWYTGND-UHFFFAOYSA-N
MW246.31 g/mol
LogP4.59
Rot. Bonds1

About 3-(1H-indol-2-yl)-1,6-dihydrocyclohepta[b]pyrrole

3-(1H-indol-2-yl)-1,6-dihydrocyclohepta[b]pyrrole (PubChem CID 137382557) has the molecular formula C17H14N2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(1H-indol-2-yl)-1,6-dihydrocyclohepta[b]pyrrole.

Molecular Properties

Compound Name3-(1H-indol-2-yl)-1,6-dihydrocyclohepta[b]pyrrole
PubChem CID137382557
Molecular FormulaC17H14N2
Molecular Weight246.31 g/mol
Exact Mass246.12
IUPAC Name3-(1H-indol-2-yl)-1,6-dihydrocyclohepta[b]pyrrole
SMILESC1=Cc2[nH]cc(-c3cc4ccccc4[nH]3)c2C=CC1
InChIInChI=1S/C17H14N2/c1-2-7-13-14(11-18-16(13)9-3-1)17-10-12-6-4-5-8-15(12)19-17/h2-11,18-19H,1H2
InChIKeyMSPKPXOTWYTGND-UHFFFAOYSA-N
XLogP4.59
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

Indole
CID 798
Skatole
CID 6736
Tryptamine
CID 1150
N,N-Dimethyltryptamine
CID 6089
Carbazole
CID 6854
3,3'-Diindolylmethane
CID 3071
Gramine
CID 6890
Beta-Carboline
CID 64961
(+-)-alpha-Methyltryptamine
CID 9287
Methyltryptamine
CID 6088
Tetrahydro-beta-carboline
CID 107838
Indalpine
CID 44668

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-2-yl)-1,6-dihydrocyclohepta[b]pyrrole?
The IUPAC name of 3-(1H-indol-2-yl)-1,6-dihydrocyclohepta[b]pyrrole (CID 137382557) is 3-(1H-indol-2-yl)-1,6-dihydrocyclohepta[b]pyrrole.
What is the SMILES notation for 3-(1H-indol-2-yl)-1,6-dihydrocyclohepta[b]pyrrole?
The canonical SMILES for 3-(1H-indol-2-yl)-1,6-dihydrocyclohepta[b]pyrrole is C1=Cc2[nH]cc(-c3cc4ccccc4[nH]3)c2C=CC1.
What is the InChIKey of 3-(1H-indol-2-yl)-1,6-dihydrocyclohepta[b]pyrrole?
The InChIKey is MSPKPXOTWYTGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2/c1-2-7-13-14(11-18-16(13)9-3-1)17-10-12-6-4-5-8-15(12)19-17/h2-11,18-19H,1H2.
What are the key properties of 3-(1H-indol-2-yl)-1,6-dihydrocyclohepta[b]pyrrole?
3-(1H-indol-2-yl)-1,6-dihydrocyclohepta[b]pyrrole has a molecular weight of 246.31 g/mol, XLogP of 4.59, 1 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-2-yl)-1,6-dihydrocyclohepta[b]pyrrole is sourced from PubChem (CID 137382557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).