(3S)-3',3'-dimethyl-8-nitro-1'-phenylspiro[benzo[f]chromene-3,2'-indole]

C28H22N2O3 — CID 7230761

IUPAC(3S)-3',3'-dimethyl-8-nitro-1'-phenylspiro[benzo[f]chromene-3,2'-indole]
SMILESCC1(C)c2ccccc2N(c2ccccc2)[C@]12C=Cc1c(ccc3cc([N+](=O)[O-])ccc13)O2
InChIInChI=1S/C28H22N2O3/c1-27(2)24-10-6-7-11-25(24)29(20-8-4-3-5-9-20)28(27)17-16-23-22-14-13-21(30(31)32)18-19(22)12-15-26(23)33-28/h3-18H,1-2H3/t28-/m0/s1
InChIKeyQSFCLZNANKJILV-NDEPHWFRSA-N
MW434.50 g/mol
LogP6.98
Rot. Bonds2

About (3S)-3',3'-dimethyl-8-nitro-1'-phenylspiro[benzo[f]chromene-3,2'-indole]

(3S)-3',3'-dimethyl-8-nitro-1'-phenylspiro[benzo[f]chromene-3,2'-indole] (PubChem CID 7230761) has the molecular formula C28H22N2O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is (3S)-3',3'-dimethyl-8-nitro-1'-phenylspiro[benzo[f]chromene-3,2'-indole].

Molecular Properties

Compound Name(3S)-3',3'-dimethyl-8-nitro-1'-phenylspiro[benzo[f]chromene-3,2'-indole]
PubChem CID7230761
Molecular FormulaC28H22N2O3
Molecular Weight434.50 g/mol
Exact Mass434.16
IUPAC Name(3S)-3',3'-dimethyl-8-nitro-1'-phenylspiro[benzo[f]chromene-3,2'-indole]
SMILESCC1(C)c2ccccc2N(c2ccccc2)[C@]12C=Cc1c(ccc3cc([N+](=O)[O-])ccc13)O2
InChIInChI=1S/C28H22N2O3/c1-27(2)24-10-6-7-11-25(24)29(20-8-4-3-5-9-20)28(27)17-16-23-22-14-13-21(30(31)32)18-19(22)12-15-26(23)33-28/h3-18H,1-2H3/t28-/m0/s1
InChIKeyQSFCLZNANKJILV-NDEPHWFRSA-N
XLogP6.98
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
3',3'-dimethyl-1'-phenylspiro[chromene-2,2'-indole]
CID 16638566
(2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]
CID 40636806
1,3,3-trimethylspiro[indole-2,2'-naphtho[2,1-f]chromene]
CID 19084395
3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole]
CID 102433038
8-methoxy-3',3'-dimethyl-6-nitro-1'-propan-2-ylspiro[chromene-2,2'-indole]
CID 14694039
1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-ol
CID 19083901
3'-(4-methoxyphenyl)-8-nitro-2'-phenylspiro[benzo[f]chromene-3,4'-chromene]
CID 19084502
1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-benzo[f]indole]
CID 3740164
ethyl 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetate
CID 58298819
2-(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)nonadecanoic acid
CID 71216292
1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 3007719

Frequently Asked Questions

What is the IUPAC name of (3S)-3',3'-dimethyl-8-nitro-1'-phenylspiro[benzo[f]chromene-3,2'-indole]?
The IUPAC name of (3S)-3',3'-dimethyl-8-nitro-1'-phenylspiro[benzo[f]chromene-3,2'-indole] (CID 7230761) is (3S)-3',3'-dimethyl-8-nitro-1'-phenylspiro[benzo[f]chromene-3,2'-indole].
What is the SMILES notation for (3S)-3',3'-dimethyl-8-nitro-1'-phenylspiro[benzo[f]chromene-3,2'-indole]?
The canonical SMILES for (3S)-3',3'-dimethyl-8-nitro-1'-phenylspiro[benzo[f]chromene-3,2'-indole] is CC1(C)c2ccccc2N(c2ccccc2)[C@]12C=Cc1c(ccc3cc([N+](=O)[O-])ccc13)O2.
What is the InChIKey of (3S)-3',3'-dimethyl-8-nitro-1'-phenylspiro[benzo[f]chromene-3,2'-indole]?
The InChIKey is QSFCLZNANKJILV-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H22N2O3/c1-27(2)24-10-6-7-11-25(24)29(20-8-4-3-5-9-20)28(27)17-16-23-22-14-13-21(30(31)32)18-19(22)12-15-26(23)33-28/h3-18H,1-2H3/t28-/m0/s1.
What are the key properties of (3S)-3',3'-dimethyl-8-nitro-1'-phenylspiro[benzo[f]chromene-3,2'-indole]?
(3S)-3',3'-dimethyl-8-nitro-1'-phenylspiro[benzo[f]chromene-3,2'-indole] has a molecular weight of 434.50 g/mol, XLogP of 6.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3',3'-dimethyl-8-nitro-1'-phenylspiro[benzo[f]chromene-3,2'-indole] is sourced from PubChem (CID 7230761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).