2-[1-(cyclopentylmethyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione

C37H34N2O3 — CID 54324427

IUPAC2-[1-(cyclopentylmethyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCc1cn(CC2CCCC2)c2cc(C3(Cc4ccncc4)C(=O)c4ccc(OCc5ccccc5)cc4C3=O)ccc12
InChIInChI=1S/C37H34N2O3/c1-25-22-39(23-27-7-5-6-8-27)34-19-29(11-13-31(25)34)37(21-26-15-17-38-18-16-26)35(40)32-14-12-30(20-33(32)36(37)41)42-24-28-9-3-2-4-10-28/h2-4,9-20,22,27H,5-8,21,23-24H2,1H3
InChIKeySTXFXIPFGPCYLY-UHFFFAOYSA-N
MW554.69 g/mol
LogP7.67
Rot. Bonds8

About 2-[1-(cyclopentylmethyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione

2-[1-(cyclopentylmethyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione (PubChem CID 54324427) has the molecular formula C37H34N2O3 and a molecular weight of 554.69 g/mol. Its IUPAC name is 2-[1-(cyclopentylmethyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione.

Molecular Properties

Compound Name2-[1-(cyclopentylmethyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
PubChem CID54324427
Molecular FormulaC37H34N2O3
Molecular Weight554.69 g/mol
Exact Mass554.26
IUPAC Name2-[1-(cyclopentylmethyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCc1cn(CC2CCCC2)c2cc(C3(Cc4ccncc4)C(=O)c4ccc(OCc5ccccc5)cc4C3=O)ccc12
InChIInChI=1S/C37H34N2O3/c1-25-22-39(23-27-7-5-6-8-27)34-19-29(11-13-31(25)34)37(21-26-15-17-38-18-16-26)35(40)32-14-12-30(20-33(32)36(37)41)42-24-28-9-3-2-4-10-28/h2-4,9-20,22,27H,5-8,21,23-24H2,1H3
InChIKeySTXFXIPFGPCYLY-UHFFFAOYSA-N
XLogP7.67
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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9-[3-(Dimethylamino)propoxy]-6-[4-[3-(dimethylamino)propoxy]phenyl]indeno[1,2-c]quinolin-11-one
CID 46228179
(2E)-7-methoxy-2-[(1-methylindol-6-yl)methylidene]-3,4-dihydronaphthalen-1-one
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(2E)-6,7-dimethoxy-2-[(1-methylindol-6-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 134143622
1-(4-Methoxyphenyl)-2,2-bis(1-methylindol-3-yl)ethanone
CID 2948890
2-(4-Methoxyphenyl)-2-(1-methylindol-3-yl)-1,2-diphenylethanone
CID 139255832
1,2-Bis(4-methoxyphenyl)-2-(1-methylindol-3-yl)pent-4-en-1-one
CID 139255838
2-[7-(3,5-Diphenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-yl]pyridine
CID 129264553
N-(4-tert-butylphenyl)-N-(14,14-dimethyl-11-pyridin-4-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-15,15,25,25-tetramethyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine
CID 163677752
[4-(heptyloxy)phenyl][4-(1-{[4-(trifluoromethyl)phenyl]methyl}-1H-indol-3-yl)piperidin-1-yl]methanone
CID 46089898
(4-{1-[(3-fluorophenyl)methyl]-1H-indol-3-yl}piperidin-1-yl)[4-(heptyloxy)phenyl]methanone
CID 46089904
2-[3-Methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]-5-phenylmethoxyindene-1,3-dione
CID 53769389

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopentylmethyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The IUPAC name of 2-[1-(cyclopentylmethyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione (CID 54324427) is 2-[1-(cyclopentylmethyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione.
What is the SMILES notation for 2-[1-(cyclopentylmethyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The canonical SMILES for 2-[1-(cyclopentylmethyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione is Cc1cn(CC2CCCC2)c2cc(C3(Cc4ccncc4)C(=O)c4ccc(OCc5ccccc5)cc4C3=O)ccc12.
What is the InChIKey of 2-[1-(cyclopentylmethyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The InChIKey is STXFXIPFGPCYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2O3/c1-25-22-39(23-27-7-5-6-8-27)34-19-29(11-13-31(25)34)37(21-26-15-17-38-18-16-26)35(40)32-14-12-30(20-33(32)36(37)41)42-24-28-9-3-2-4-10-28/h2-4,9-20,22,27H,5-8,21,23-24H2,1H3.
What are the key properties of 2-[1-(cyclopentylmethyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
2-[1-(cyclopentylmethyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione has a molecular weight of 554.69 g/mol, XLogP of 7.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopentylmethyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione is sourced from PubChem (CID 54324427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).