2-(4-nitrophenyl)ethyl 6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

C30H25N5O5 — CID 22672513

IUPAC2-(4-nitrophenyl)ethyl 6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESO=C(OCCc1ccc([N+](=O)[O-])cc1)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c4c(ccc2[nH]1)NCC4)CC3
InChIInChI=1S/C30H25N5O5/c36-29(26-15-21-19-9-12-31-23(19)5-6-24(21)32-26)34-13-10-20-22-16-27(33-25(22)7-8-28(20)34)30(37)40-14-11-17-1-3-18(4-2-17)35(38)39/h1-8,15-16,31-33H,9-14H2
InChIKeyDSRFQSQFKIAVHP-UHFFFAOYSA-N
MW535.56 g/mol
LogP5.13
Rot. Bonds6

About 2-(4-nitrophenyl)ethyl 6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

2-(4-nitrophenyl)ethyl 6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 22672513) has the molecular formula C30H25N5O5 and a molecular weight of 535.56 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl 6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Name2-(4-nitrophenyl)ethyl 6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID22672513
Molecular FormulaC30H25N5O5
Molecular Weight535.56 g/mol
Exact Mass535.19
IUPAC Name2-(4-nitrophenyl)ethyl 6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESO=C(OCCc1ccc([N+](=O)[O-])cc1)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c4c(ccc2[nH]1)NCC4)CC3
InChIInChI=1S/C30H25N5O5/c36-29(26-15-21-19-9-12-31-23(19)5-6-24(21)32-26)34-13-10-20-22-16-27(33-25(22)7-8-28(20)34)30(37)40-14-11-17-1-3-18(4-2-17)35(38)39/h1-8,15-16,31-33H,9-14H2
InChIKeyDSRFQSQFKIAVHP-UHFFFAOYSA-N
XLogP5.13
TPSA133.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 55.13
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)ethyl 6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The IUPAC name of 2-(4-nitrophenyl)ethyl 6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 22672513) is 2-(4-nitrophenyl)ethyl 6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.
What is the SMILES notation for 2-(4-nitrophenyl)ethyl 6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The canonical SMILES for 2-(4-nitrophenyl)ethyl 6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is O=C(OCCc1ccc([N+](=O)[O-])cc1)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c4c(ccc2[nH]1)NCC4)CC3.
What is the InChIKey of 2-(4-nitrophenyl)ethyl 6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is DSRFQSQFKIAVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O5/c36-29(26-15-21-19-9-12-31-23(19)5-6-24(21)32-26)34-13-10-20-22-16-27(33-25(22)7-8-28(20)34)30(37)40-14-11-17-1-3-18(4-2-17)35(38)39/h1-8,15-16,31-33H,9-14H2.
What are the key properties of 2-(4-nitrophenyl)ethyl 6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
2-(4-nitrophenyl)ethyl 6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 535.56 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethyl 6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 22672513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).