2-[bis[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1H-indole-5-carboxylic acid

C28H34N12O5 — CID 142659478

IUPAC2-[bis[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1H-indole-5-carboxylic acid
SMILESCn1cc(N(C(=O)c2cc3cc(C(=O)O)ccc3[nH]2)c2cc(C(=O)NCCN=C(N)N)n(C)c2)cc1C(=O)NCCN=C(N)N
InChIInChI=1S/C28H34N12O5/c1-38-13-17(11-21(38)23(41)33-5-7-35-27(29)30)40(18-12-22(39(2)14-18)24(42)34-6-8-36-28(31)32)25(43)20-10-16-9-15(26(44)45)3-4-19(16)37-20/h3-4,9-14,37H,5-8H2,1-2H3,(H,33,41)(H,34,42)(H,44,45)(H4,29,30,35)(H4,31,32,36)
InChIKeyIUPZIWDRNMBVAK-UHFFFAOYSA-N
MW618.66 g/mol
LogP-0.47
Rot. Bonds12

About 2-[bis[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1H-indole-5-carboxylic acid

2-[bis[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1H-indole-5-carboxylic acid (PubChem CID 142659478) has the molecular formula C28H34N12O5 and a molecular weight of 618.66 g/mol. Its IUPAC name is 2-[bis[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-[bis[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1H-indole-5-carboxylic acid
PubChem CID142659478
Molecular FormulaC28H34N12O5
Molecular Weight618.66 g/mol
Exact Mass618.28
IUPAC Name2-[bis[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1H-indole-5-carboxylic acid
SMILESCn1cc(N(C(=O)c2cc3cc(C(=O)O)ccc3[nH]2)c2cc(C(=O)NCCN=C(N)N)n(C)c2)cc1C(=O)NCCN=C(N)N
InChIInChI=1S/C28H34N12O5/c1-38-13-17(11-21(38)23(41)33-5-7-35-27(29)30)40(18-12-22(39(2)14-18)24(42)34-6-8-36-28(31)32)25(43)20-10-16-9-15(26(44)45)3-4-19(16)37-20/h3-4,9-14,37H,5-8H2,1-2H3,(H,33,41)(H,34,42)(H,44,45)(H4,29,30,35)(H4,31,32,36)
InChIKeyIUPZIWDRNMBVAK-UHFFFAOYSA-N
XLogP-0.47
TPSA270.26 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 5-0.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 2-[bis[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1H-indole-5-carboxylic acid (CID 142659478) is 2-[bis[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 2-[bis[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 2-[bis[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1H-indole-5-carboxylic acid is Cn1cc(N(C(=O)c2cc3cc(C(=O)O)ccc3[nH]2)c2cc(C(=O)NCCN=C(N)N)n(C)c2)cc1C(=O)NCCN=C(N)N.
What is the InChIKey of 2-[bis[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1H-indole-5-carboxylic acid?
The InChIKey is IUPZIWDRNMBVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N12O5/c1-38-13-17(11-21(38)23(41)33-5-7-35-27(29)30)40(18-12-22(39(2)14-18)24(42)34-6-8-36-28(31)32)25(43)20-10-16-9-15(26(44)45)3-4-19(16)37-20/h3-4,9-14,37H,5-8H2,1-2H3,(H,33,41)(H,34,42)(H,44,45)(H4,29,30,35)(H4,31,32,36).
What are the key properties of 2-[bis[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1H-indole-5-carboxylic acid?
2-[bis[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1H-indole-5-carboxylic acid has a molecular weight of 618.66 g/mol, XLogP of -0.47, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 142659478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).