ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate

C23H25N3O5 — CID 58172007

IUPACethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(C(N)=O)cc2c1CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C23H25N3O5/c1-2-30-22(28)20-17(18-13-16(21(24)27)10-11-19(18)26-20)9-6-12-25-23(29)31-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,26H,2,6,9,12,14H2,1H3,(H2,24,27)(H,25,29)
InChIKeyXHDBKVZTGQJDSP-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.30
Rot. Bonds9

About ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate

ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate (PubChem CID 58172007) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate
PubChem CID58172007
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Nameethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(C(N)=O)cc2c1CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C23H25N3O5/c1-2-30-22(28)20-17(18-13-16(21(24)27)10-11-19(18)26-20)9-6-12-25-23(29)31-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,26H,2,6,9,12,14H2,1H3,(H2,24,27)(H,25,29)
InChIKeyXHDBKVZTGQJDSP-UHFFFAOYSA-N
XLogP3.30
TPSA123.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate (CID 58172007) is ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(C(N)=O)cc2c1CCCNC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate?
The InChIKey is XHDBKVZTGQJDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-2-30-22(28)20-17(18-13-16(21(24)27)10-11-19(18)26-20)9-6-12-25-23(29)31-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,26H,2,6,9,12,14H2,1H3,(H2,24,27)(H,25,29).
What are the key properties of ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate?
ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 58172007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).