(2S)-2-tert-butyl-1-[(1S,4S)-5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(6-chloro-1H-indol-2-yl)butane-1,4-dione

C30H30Cl2N4O3 — CID 58286531

IUPAC(2S)-2-tert-butyl-1-[(1S,4S)-5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(6-chloro-1H-indol-2-yl)butane-1,4-dione
SMILESCC(C)(C)[C@H](CC(=O)c1cc2ccc(Cl)cc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C30H30Cl2N4O3/c1-30(2,3)22(13-27(37)25-8-16-4-6-18(31)10-23(16)33-25)28(38)35-14-21-12-20(35)15-36(21)29(39)26-9-17-5-7-19(32)11-24(17)34-26/h4-11,20-22,33-34H,12-15H2,1-3H3/t20-,21-,22+/m0/s1
InChIKeyJSVDRCLLWYPYDJ-FDFHNCONSA-N
MW565.50 g/mol
LogP6.32
Rot. Bonds5

About (2S)-2-tert-butyl-1-[(1S,4S)-5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(6-chloro-1H-indol-2-yl)butane-1,4-dione

(2S)-2-tert-butyl-1-[(1S,4S)-5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(6-chloro-1H-indol-2-yl)butane-1,4-dione (PubChem CID 58286531) has the molecular formula C30H30Cl2N4O3 and a molecular weight of 565.50 g/mol. Its IUPAC name is (2S)-2-tert-butyl-1-[(1S,4S)-5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(6-chloro-1H-indol-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name(2S)-2-tert-butyl-1-[(1S,4S)-5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(6-chloro-1H-indol-2-yl)butane-1,4-dione
PubChem CID58286531
Molecular FormulaC30H30Cl2N4O3
Molecular Weight565.50 g/mol
Exact Mass564.17
IUPAC Name(2S)-2-tert-butyl-1-[(1S,4S)-5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(6-chloro-1H-indol-2-yl)butane-1,4-dione
SMILESCC(C)(C)[C@H](CC(=O)c1cc2ccc(Cl)cc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C30H30Cl2N4O3/c1-30(2,3)22(13-27(37)25-8-16-4-6-18(31)10-23(16)33-25)28(38)35-14-21-12-20(35)15-36(21)29(39)26-9-17-5-7-19(32)11-24(17)34-26/h4-11,20-22,33-34H,12-15H2,1-3H3/t20-,21-,22+/m0/s1
InChIKeyJSVDRCLLWYPYDJ-FDFHNCONSA-N
XLogP6.32
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.50
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-tert-butyl-1-[(1S,4S)-5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(6-chloro-1H-indol-2-yl)butane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-1-[(1S,4S)-5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(6-chloro-1H-indol-2-yl)butane-1,4-dione?
The IUPAC name of (2S)-2-tert-butyl-1-[(1S,4S)-5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(6-chloro-1H-indol-2-yl)butane-1,4-dione (CID 58286531) is (2S)-2-tert-butyl-1-[(1S,4S)-5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(6-chloro-1H-indol-2-yl)butane-1,4-dione.
What is the SMILES notation for (2S)-2-tert-butyl-1-[(1S,4S)-5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(6-chloro-1H-indol-2-yl)butane-1,4-dione?
The canonical SMILES for (2S)-2-tert-butyl-1-[(1S,4S)-5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(6-chloro-1H-indol-2-yl)butane-1,4-dione is CC(C)(C)[C@H](CC(=O)c1cc2ccc(Cl)cc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2ccc(Cl)cc2[nH]1.
What is the InChIKey of (2S)-2-tert-butyl-1-[(1S,4S)-5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(6-chloro-1H-indol-2-yl)butane-1,4-dione?
The InChIKey is JSVDRCLLWYPYDJ-FDFHNCONSA-N. The full InChI is InChI=1S/C30H30Cl2N4O3/c1-30(2,3)22(13-27(37)25-8-16-4-6-18(31)10-23(16)33-25)28(38)35-14-21-12-20(35)15-36(21)29(39)26-9-17-5-7-19(32)11-24(17)34-26/h4-11,20-22,33-34H,12-15H2,1-3H3/t20-,21-,22+/m0/s1.
What are the key properties of (2S)-2-tert-butyl-1-[(1S,4S)-5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(6-chloro-1H-indol-2-yl)butane-1,4-dione?
(2S)-2-tert-butyl-1-[(1S,4S)-5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(6-chloro-1H-indol-2-yl)butane-1,4-dione has a molecular weight of 565.50 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-1-[(1S,4S)-5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(6-chloro-1H-indol-2-yl)butane-1,4-dione is sourced from PubChem (CID 58286531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).