tert-butyl N-[[4-[2-[carbamimidoyl(ethyl)carbamoyl]-4-chloro-1-methylindol-6-yl]oxyphenyl]methyl]carbamate

C25H30ClN5O4 — CID 21194944

IUPACtert-butyl N-[[4-[2-[carbamimidoyl(ethyl)carbamoyl]-4-chloro-1-methylindol-6-yl]oxyphenyl]methyl]carbamate
SMILES[H]/N=C(\N)N(CC)C(=O)c1cc2c(Cl)cc(Oc3ccc(CNC(=O)OC(C)(C)C)cc3)cc2n1C
InChIInChI=1S/C25H30ClN5O4/c1-6-31(23(27)28)22(32)21-13-18-19(26)11-17(12-20(18)30(21)5)34-16-9-7-15(8-10-16)14-29-24(33)35-25(2,3)4/h7-13H,6,14H2,1-5H3,(H3,27,28)(H,29,33)
InChIKeyDILYQAQXNDCACI-UHFFFAOYSA-N
MW500.00 g/mol
LogP5.00
Rot. Bonds6

About tert-butyl N-[[4-[2-[carbamimidoyl(ethyl)carbamoyl]-4-chloro-1-methylindol-6-yl]oxyphenyl]methyl]carbamate

tert-butyl N-[[4-[2-[carbamimidoyl(ethyl)carbamoyl]-4-chloro-1-methylindol-6-yl]oxyphenyl]methyl]carbamate (PubChem CID 21194944) has the molecular formula C25H30ClN5O4 and a molecular weight of 500.00 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-[carbamimidoyl(ethyl)carbamoyl]-4-chloro-1-methylindol-6-yl]oxyphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-[carbamimidoyl(ethyl)carbamoyl]-4-chloro-1-methylindol-6-yl]oxyphenyl]methyl]carbamate
PubChem CID21194944
Molecular FormulaC25H30ClN5O4
Molecular Weight500.00 g/mol
Exact Mass499.20
IUPAC Nametert-butyl N-[[4-[2-[carbamimidoyl(ethyl)carbamoyl]-4-chloro-1-methylindol-6-yl]oxyphenyl]methyl]carbamate
SMILES[H]/N=C(\N)N(CC)C(=O)c1cc2c(Cl)cc(Oc3ccc(CNC(=O)OC(C)(C)C)cc3)cc2n1C
InChIInChI=1S/C25H30ClN5O4/c1-6-31(23(27)28)22(32)21-13-18-19(26)11-17(12-20(18)30(21)5)34-16-9-7-15(8-10-16)14-29-24(33)35-25(2,3)4/h7-13H,6,14H2,1-5H3,(H3,27,28)(H,29,33)
InChIKeyDILYQAQXNDCACI-UHFFFAOYSA-N
XLogP5.00
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.00
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 tert-butyl N-[[4-[2-[carbamimidoyl(ethyl)carbamoyl]-4-chloro-1-methylindol-6-yl]oxyphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[2-[carbamimidoyl(ethyl)carbamoyl]-4-chloro-1-methylindol-6-yl]oxyphenyl]methyl]carbamate (CID 21194944) is tert-butyl N-[[4-[2-[carbamimidoyl(ethyl)carbamoyl]-4-chloro-1-methylindol-6-yl]oxyphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-[carbamimidoyl(ethyl)carbamoyl]-4-chloro-1-methylindol-6-yl]oxyphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-[carbamimidoyl(ethyl)carbamoyl]-4-chloro-1-methylindol-6-yl]oxyphenyl]methyl]carbamate is [H]/N=C(\N)N(CC)C(=O)c1cc2c(Cl)cc(Oc3ccc(CNC(=O)OC(C)(C)C)cc3)cc2n1C.
What is the InChIKey of tert-butyl N-[[4-[2-[carbamimidoyl(ethyl)carbamoyl]-4-chloro-1-methylindol-6-yl]oxyphenyl]methyl]carbamate?
The InChIKey is DILYQAQXNDCACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O4/c1-6-31(23(27)28)22(32)21-13-18-19(26)11-17(12-20(18)30(21)5)34-16-9-7-15(8-10-16)14-29-24(33)35-25(2,3)4/h7-13H,6,14H2,1-5H3,(H3,27,28)(H,29,33).
What are the key properties of tert-butyl N-[[4-[2-[carbamimidoyl(ethyl)carbamoyl]-4-chloro-1-methylindol-6-yl]oxyphenyl]methyl]carbamate?
tert-butyl N-[[4-[2-[carbamimidoyl(ethyl)carbamoyl]-4-chloro-1-methylindol-6-yl]oxyphenyl]methyl]carbamate has a molecular weight of 500.00 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-[carbamimidoyl(ethyl)carbamoyl]-4-chloro-1-methylindol-6-yl]oxyphenyl]methyl]carbamate is sourced from PubChem (CID 21194944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).