tert-butyl 3-[1-methyl-2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]indole-1-carboxylate

C33H29N3O5 — CID 14855711

IUPACtert-butyl 3-[1-methyl-2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]indole-1-carboxylate
SMILESCN1C(=O)C(c2c[nH]c3ccc(OCc4ccccc4)cc23)=C(c2cn(C(=O)OC(C)(C)C)c3ccccc23)C1=O
InChIInChI=1S/C33H29N3O5/c1-33(2,3)41-32(39)36-18-25(22-12-8-9-13-27(22)36)29-28(30(37)35(4)31(29)38)24-17-34-26-15-14-21(16-23(24)26)40-19-20-10-6-5-7-11-20/h5-18,34H,19H2,1-4H3
InChIKeyCMNJCRRNGBCTKI-UHFFFAOYSA-N
MW547.61 g/mol
LogP6.39
Rot. Bonds5

About tert-butyl 3-[1-methyl-2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]indole-1-carboxylate

tert-butyl 3-[1-methyl-2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]indole-1-carboxylate (PubChem CID 14855711) has the molecular formula C33H29N3O5 and a molecular weight of 547.61 g/mol. Its IUPAC name is tert-butyl 3-[1-methyl-2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-methyl-2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]indole-1-carboxylate
PubChem CID14855711
Molecular FormulaC33H29N3O5
Molecular Weight547.61 g/mol
Exact Mass547.21
IUPAC Nametert-butyl 3-[1-methyl-2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]indole-1-carboxylate
SMILESCN1C(=O)C(c2c[nH]c3ccc(OCc4ccccc4)cc23)=C(c2cn(C(=O)OC(C)(C)C)c3ccccc23)C1=O
InChIInChI=1S/C33H29N3O5/c1-33(2,3)41-32(39)36-18-25(22-12-8-9-13-27(22)36)29-28(30(37)35(4)31(29)38)24-17-34-26-15-14-21(16-23(24)26)40-19-20-10-6-5-7-11-20/h5-18,34H,19H2,1-4H3
InChIKeyCMNJCRRNGBCTKI-UHFFFAOYSA-N
XLogP6.39
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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CID 3499
Del-22379
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CID 563605
5-methoxy-3-[N-(4-(4-fluoro-phenyl)-4-oxo-butyl)-1,2,5,6-tetrahydro-pyridin-3-ylmethyl]-1H-indole
CID 9866050
5-Benzyloxyindole-3-acetic acid
CID 96340
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptanamide
CID 11504245
3-(5-hydroxy-1-methyl-1H-indol-3-yl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327673
3-(5-methoxy-1-methyl-1H-indol-3-yl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327674
3-(7-methoxy-1-methyl-1H-indol-3-yl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327692
3-Substituted indolin-2-one 9d
CID 5329137
8-Methoxy-3-methyl-3H-indolo[6,7-a]pyrrolo[3,4-c]carbazole-4,6(5H,11H)-dione
CID 5330730
Maleimide derivative, 10
CID 12115602

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-methyl-2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-methyl-2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]indole-1-carboxylate (CID 14855711) is tert-butyl 3-[1-methyl-2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-methyl-2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-methyl-2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]indole-1-carboxylate is CN1C(=O)C(c2c[nH]c3ccc(OCc4ccccc4)cc23)=C(c2cn(C(=O)OC(C)(C)C)c3ccccc23)C1=O.
What is the InChIKey of tert-butyl 3-[1-methyl-2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]indole-1-carboxylate?
The InChIKey is CMNJCRRNGBCTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O5/c1-33(2,3)41-32(39)36-18-25(22-12-8-9-13-27(22)36)29-28(30(37)35(4)31(29)38)24-17-34-26-15-14-21(16-23(24)26)40-19-20-10-6-5-7-11-20/h5-18,34H,19H2,1-4H3.
What are the key properties of tert-butyl 3-[1-methyl-2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]indole-1-carboxylate?
tert-butyl 3-[1-methyl-2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]indole-1-carboxylate has a molecular weight of 547.61 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-methyl-2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]indole-1-carboxylate is sourced from PubChem (CID 14855711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).