CID 98451447

C29H23ClN4O5 — CID 98451447

IUPAC—
SMILESCc1c(Cl)ccc2c1NC(=O)[C@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21
InChIInChI=1S/C29H23ClN4O5/c1-15-20(30)12-11-19-23(15)32-27(37)29(19)25(24(35)16-6-4-7-17(14-16)34(38)39)28(22-10-5-13-33(22)29)18-8-2-3-9-21(18)31-26(28)36/h2-4,6-9,11-12,14,22,25H,5,10,13H2,1H3,(H,31,36)(H,32,37)/t22-,25-,28-,29-/m1/s1
InChIKeyHDQFFEWVVXIMCS-WVVZPGRZSA-N
MW542.98 g/mol
LogP4.57
Rot. Bonds3

About CID 98451447

CID 98451447 (PubChem CID 98451447) has the molecular formula C29H23ClN4O5 and a molecular weight of 542.98 g/mol.

Molecular Properties

Compound NameCID 98451447
PubChem CID98451447
Molecular FormulaC29H23ClN4O5
Molecular Weight542.98 g/mol
Exact Mass542.14
IUPAC Name—
SMILESCc1c(Cl)ccc2c1NC(=O)[C@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21
InChIInChI=1S/C29H23ClN4O5/c1-15-20(30)12-11-19-23(15)32-27(37)29(19)25(24(35)16-6-4-7-17(14-16)34(38)39)28(22-10-5-13-33(22)29)18-8-2-3-9-21(18)31-26(28)36/h2-4,6-9,11-12,14,22,25H,5,10,13H2,1H3,(H,31,36)(H,32,37)/t22-,25-,28-,29-/m1/s1
InChIKeyHDQFFEWVVXIMCS-WVVZPGRZSA-N
XLogP4.57
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.98
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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(3R,3'aS,8'aR,8'bS)-6-chloro-2'-(2-methoxy-4-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41032379
6-chloro-2'-(2-chloro-4-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4871887
(3S,3'aS,8'aR,8'bS)-6-chloro-2'-(2-chloro-4-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
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Frequently Asked Questions

What is the IUPAC name of CID 98451447?
The IUPAC name of CID 98451447 (CID 98451447) is not available.
What is the SMILES notation for CID 98451447?
The canonical SMILES for CID 98451447 is Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21.
What is the InChIKey of CID 98451447?
The InChIKey is HDQFFEWVVXIMCS-WVVZPGRZSA-N. The full InChI is InChI=1S/C29H23ClN4O5/c1-15-20(30)12-11-19-23(15)32-27(37)29(19)25(24(35)16-6-4-7-17(14-16)34(38)39)28(22-10-5-13-33(22)29)18-8-2-3-9-21(18)31-26(28)36/h2-4,6-9,11-12,14,22,25H,5,10,13H2,1H3,(H,31,36)(H,32,37)/t22-,25-,28-,29-/m1/s1.
What are the key properties of CID 98451447?
CID 98451447 has a molecular weight of 542.98 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98451447 is sourced from PubChem (CID 98451447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).