CID 42598935

C33H26N2O2 — CID 42598935

IUPAC—
SMILESCN1C[C@@H](c2ccccc2)[C@@]2(CCc3c([nH]c4ccccc34)C2=O)[C@]12C(=O)c1cccc3cccc2c13
InChIInChI=1S/C33H26N2O2/c1-35-19-26(20-9-3-2-4-10-20)32(18-17-23-22-13-5-6-16-27(22)34-29(23)31(32)37)33(35)25-15-8-12-21-11-7-14-24(28(21)25)30(33)36/h2-16,26,34H,17-19H2,1H3/t26-,32+,33-/m0/s1
InChIKeyBREKGIWOIKWINL-MGMSZRMWSA-N
MW482.58 g/mol
LogP6.26
Rot. Bonds1

About CID 42598935

CID 42598935 (PubChem CID 42598935) has the molecular formula C33H26N2O2 and a molecular weight of 482.58 g/mol.

Molecular Properties

Compound NameCID 42598935
PubChem CID42598935
Molecular FormulaC33H26N2O2
Molecular Weight482.58 g/mol
Exact Mass482.20
IUPAC Name—
SMILESCN1C[C@@H](c2ccccc2)[C@@]2(CCc3c([nH]c4ccccc34)C2=O)[C@]12C(=O)c1cccc3cccc2c13
InChIInChI=1S/C33H26N2O2/c1-35-19-26(20-9-3-2-4-10-20)32(18-17-23-22-13-5-6-16-27(22)34-29(23)31(32)37)33(35)25-15-8-12-21-11-7-14-24(28(21)25)30(33)36/h2-16,26,34H,17-19H2,1H3/t26-,32+,33-/m0/s1
InChIKeyBREKGIWOIKWINL-MGMSZRMWSA-N
XLogP6.26
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

11-(1H-benzo[f]indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one
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(1R,13S)-11-(7-acetyl-1H-indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one
CID 44303725
N-benzyl-N-ethyl-2-(2-naphthalen-2-yl-1H-indol-3-yl)-2-oxoacetamide
CID 122183522
11-(3H-benzo[e]indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one
CID 44303726
15-(2-Piperidin-1-ylacetyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione
CID 10135674
15-[2-(Diethylamino)acetyl]-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione
CID 10200345
7H-Naphtho[1,2-b]carbazole-7,13(12H)-dione
CID 16655053
CID 145954380
CID 145954380
CID 145956705
CID 145956705
2-butan-2-yl-5H-benzo[b]carbazole-6,11-dione
CID 164622041
CID 42598694
CID 42598694
CID 42598695
CID 42598695

Frequently Asked Questions

What is the IUPAC name of CID 42598935?
The IUPAC name of CID 42598935 (CID 42598935) is not available.
What is the SMILES notation for CID 42598935?
The canonical SMILES for CID 42598935 is CN1C[C@@H](c2ccccc2)[C@@]2(CCc3c([nH]c4ccccc34)C2=O)[C@]12C(=O)c1cccc3cccc2c13.
What is the InChIKey of CID 42598935?
The InChIKey is BREKGIWOIKWINL-MGMSZRMWSA-N. The full InChI is InChI=1S/C33H26N2O2/c1-35-19-26(20-9-3-2-4-10-20)32(18-17-23-22-13-5-6-16-27(22)34-29(23)31(32)37)33(35)25-15-8-12-21-11-7-14-24(28(21)25)30(33)36/h2-16,26,34H,17-19H2,1H3/t26-,32+,33-/m0/s1.
What are the key properties of CID 42598935?
CID 42598935 has a molecular weight of 482.58 g/mol, XLogP of 6.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 42598935 is sourced from PubChem (CID 42598935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).