9-(2,3-dihydro-1H-pyrrol-2-yl)-6-(3-ethylpentyl)-2,6-dihydro-1H-cyclopenta[c]fluoren-3-one;ethane

C29H37NO — CID 144788812

IUPAC9-(2,3-dihydro-1H-pyrrol-2-yl)-6-(3-ethylpentyl)-2,6-dihydro-1H-cyclopenta[c]fluoren-3-one;ethane
SMILESCC.CCC(CC)CCC1c2ccc(C3CC=CN3)cc2-c2c1ccc1c2CCC1=O
InChIInChI=1S/C27H31NO.C2H6/c1-3-17(4-2)7-9-19-20-10-8-18(25-6-5-15-28-25)16-24(20)27-22(19)12-11-21-23(27)13-14-26(21)29;1-2/h5,8,10-12,15-17,19,25,28H,3-4,6-7,9,13-14H2,1-2H3;1-2H3
InChIKeyLFMRGECMSNMRPF-UHFFFAOYSA-N
MW415.62 g/mol
LogP7.72
Rot. Bonds6

About 9-(2,3-dihydro-1H-pyrrol-2-yl)-6-(3-ethylpentyl)-2,6-dihydro-1H-cyclopenta[c]fluoren-3-one;ethane

9-(2,3-dihydro-1H-pyrrol-2-yl)-6-(3-ethylpentyl)-2,6-dihydro-1H-cyclopenta[c]fluoren-3-one;ethane (PubChem CID 144788812) has the molecular formula C29H37NO and a molecular weight of 415.62 g/mol. Its IUPAC name is 9-(2,3-dihydro-1H-pyrrol-2-yl)-6-(3-ethylpentyl)-2,6-dihydro-1H-cyclopenta[c]fluoren-3-one;ethane.

Molecular Properties

Compound Name9-(2,3-dihydro-1H-pyrrol-2-yl)-6-(3-ethylpentyl)-2,6-dihydro-1H-cyclopenta[c]fluoren-3-one;ethane
PubChem CID144788812
Molecular FormulaC29H37NO
Molecular Weight415.62 g/mol
Exact Mass415.29
IUPAC Name9-(2,3-dihydro-1H-pyrrol-2-yl)-6-(3-ethylpentyl)-2,6-dihydro-1H-cyclopenta[c]fluoren-3-one;ethane
SMILESCC.CCC(CC)CCC1c2ccc(C3CC=CN3)cc2-c2c1ccc1c2CCC1=O
InChIInChI=1S/C27H31NO.C2H6/c1-3-17(4-2)7-9-19-20-10-8-18(25-6-5-15-28-25)16-24(20)27-22(19)12-11-21-23(27)13-14-26(21)29;1-2/h5,8,10-12,15-17,19,25,28H,3-4,6-7,9,13-14H2,1-2H3;1-2H3
InChIKeyLFMRGECMSNMRPF-UHFFFAOYSA-N
XLogP7.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(2,3-dihydro-1H-pyrrol-2-yl)-6-(3-ethylpentyl)-2,6-dihydro-1H-cyclopenta[c]fluoren-3-one;ethane?
The IUPAC name of 9-(2,3-dihydro-1H-pyrrol-2-yl)-6-(3-ethylpentyl)-2,6-dihydro-1H-cyclopenta[c]fluoren-3-one;ethane (CID 144788812) is 9-(2,3-dihydro-1H-pyrrol-2-yl)-6-(3-ethylpentyl)-2,6-dihydro-1H-cyclopenta[c]fluoren-3-one;ethane.
What is the SMILES notation for 9-(2,3-dihydro-1H-pyrrol-2-yl)-6-(3-ethylpentyl)-2,6-dihydro-1H-cyclopenta[c]fluoren-3-one;ethane?
The canonical SMILES for 9-(2,3-dihydro-1H-pyrrol-2-yl)-6-(3-ethylpentyl)-2,6-dihydro-1H-cyclopenta[c]fluoren-3-one;ethane is CC.CCC(CC)CCC1c2ccc(C3CC=CN3)cc2-c2c1ccc1c2CCC1=O.
What is the InChIKey of 9-(2,3-dihydro-1H-pyrrol-2-yl)-6-(3-ethylpentyl)-2,6-dihydro-1H-cyclopenta[c]fluoren-3-one;ethane?
The InChIKey is LFMRGECMSNMRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO.C2H6/c1-3-17(4-2)7-9-19-20-10-8-18(25-6-5-15-28-25)16-24(20)27-22(19)12-11-21-23(27)13-14-26(21)29;1-2/h5,8,10-12,15-17,19,25,28H,3-4,6-7,9,13-14H2,1-2H3;1-2H3.
What are the key properties of 9-(2,3-dihydro-1H-pyrrol-2-yl)-6-(3-ethylpentyl)-2,6-dihydro-1H-cyclopenta[c]fluoren-3-one;ethane?
9-(2,3-dihydro-1H-pyrrol-2-yl)-6-(3-ethylpentyl)-2,6-dihydro-1H-cyclopenta[c]fluoren-3-one;ethane has a molecular weight of 415.62 g/mol, XLogP of 7.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3-dihydro-1H-pyrrol-2-yl)-6-(3-ethylpentyl)-2,6-dihydro-1H-cyclopenta[c]fluoren-3-one;ethane is sourced from PubChem (CID 144788812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).