5-chloro-3,3-bis(2-methyl-5-nitro-1H-indol-3-yl)-1H-indol-2-one

C26H18ClN5O5 — CID 70681024

IUPAC5-chloro-3,3-bis(2-methyl-5-nitro-1H-indol-3-yl)-1H-indol-2-one
SMILESCc1[nH]c2ccc([N+](=O)[O-])cc2c1C1(c2c(C)[nH]c3ccc([N+](=O)[O-])cc23)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C26H18ClN5O5/c1-12-23(17-10-15(31(34)35)4-7-20(17)28-12)26(19-9-14(27)3-6-22(19)30-25(26)33)24-13(2)29-21-8-5-16(32(36)37)11-18(21)24/h3-11,28-29H,1-2H3,(H,30,33)
InChIKeyWHZINFSZFRIHLB-UHFFFAOYSA-N
MW515.91 g/mol
LogP6.02
Rot. Bonds4

About 5-chloro-3,3-bis(2-methyl-5-nitro-1H-indol-3-yl)-1H-indol-2-one

5-chloro-3,3-bis(2-methyl-5-nitro-1H-indol-3-yl)-1H-indol-2-one (PubChem CID 70681024) has the molecular formula C26H18ClN5O5 and a molecular weight of 515.91 g/mol. Its IUPAC name is 5-chloro-3,3-bis(2-methyl-5-nitro-1H-indol-3-yl)-1H-indol-2-one.

Molecular Properties

Compound Name5-chloro-3,3-bis(2-methyl-5-nitro-1H-indol-3-yl)-1H-indol-2-one
PubChem CID70681024
Molecular FormulaC26H18ClN5O5
Molecular Weight515.91 g/mol
Exact Mass515.10
IUPAC Name5-chloro-3,3-bis(2-methyl-5-nitro-1H-indol-3-yl)-1H-indol-2-one
SMILESCc1[nH]c2ccc([N+](=O)[O-])cc2c1C1(c2c(C)[nH]c3ccc([N+](=O)[O-])cc23)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C26H18ClN5O5/c1-12-23(17-10-15(31(34)35)4-7-20(17)28-12)26(19-9-14(27)3-6-22(19)30-25(26)33)24-13(2)29-21-8-5-16(32(36)37)11-18(21)24/h3-11,28-29H,1-2H3,(H,30,33)
InChIKeyWHZINFSZFRIHLB-UHFFFAOYSA-N
XLogP6.02
TPSA146.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.91
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-6-nitro-9H-carbazole
CID 58160212
3,3-difluoro-5-nitro-1H-indol-2-one
CID 139059513
3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729
7-chloro-4-(2-methyl-5-nitro-1H-indol-3-yl)quinoline
CID 66651928
16-chloro-5-nitro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 14146970
(3R)-6'-amino-3'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-2,7-dihydropyrazolo[3,4-b]pyridine]-5'-carbonitrile
CID 135952992
3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one
CID 72709585
1-chloro-6-nitro-9H-carbazole
CID 163637234
3-methyl-5-nitro-1H-indole-2-carboxylate
CID 6963900
6-nitro-9H-carbazol-3-amine
CID 175861785
2-methyl-6-nitro-10H-acridin-9-one
CID 154179171
3,8-dinitro-11,12-dihydroindolo[2,3-a]carbazole
CID 11653124

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,3-bis(2-methyl-5-nitro-1H-indol-3-yl)-1H-indol-2-one?
The IUPAC name of 5-chloro-3,3-bis(2-methyl-5-nitro-1H-indol-3-yl)-1H-indol-2-one (CID 70681024) is 5-chloro-3,3-bis(2-methyl-5-nitro-1H-indol-3-yl)-1H-indol-2-one.
What is the SMILES notation for 5-chloro-3,3-bis(2-methyl-5-nitro-1H-indol-3-yl)-1H-indol-2-one?
The canonical SMILES for 5-chloro-3,3-bis(2-methyl-5-nitro-1H-indol-3-yl)-1H-indol-2-one is Cc1[nH]c2ccc([N+](=O)[O-])cc2c1C1(c2c(C)[nH]c3ccc([N+](=O)[O-])cc23)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-3,3-bis(2-methyl-5-nitro-1H-indol-3-yl)-1H-indol-2-one?
The InChIKey is WHZINFSZFRIHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN5O5/c1-12-23(17-10-15(31(34)35)4-7-20(17)28-12)26(19-9-14(27)3-6-22(19)30-25(26)33)24-13(2)29-21-8-5-16(32(36)37)11-18(21)24/h3-11,28-29H,1-2H3,(H,30,33).
What are the key properties of 5-chloro-3,3-bis(2-methyl-5-nitro-1H-indol-3-yl)-1H-indol-2-one?
5-chloro-3,3-bis(2-methyl-5-nitro-1H-indol-3-yl)-1H-indol-2-one has a molecular weight of 515.91 g/mol, XLogP of 6.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,3-bis(2-methyl-5-nitro-1H-indol-3-yl)-1H-indol-2-one is sourced from PubChem (CID 70681024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).