tert-butyl (3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C24H29N5O5 — CID 44578307

IUPACtert-butyl (3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H29N5O5/c1-24(2,3)34-23(32)29-12-19-16(15-7-5-6-8-17(15)27-19)10-20(29)21(30)28-18(22(31)33-4)9-14-11-25-13-26-14/h5-8,11,13,18,20,27H,9-10,12H2,1-4H3,(H,25,26)(H,28,30)/t18-,20-/m0/s1
InChIKeySPNABLDNJCDZFU-ICSRJNTNSA-N
MW467.53 g/mol
LogP2.45
Rot. Bonds5

About tert-butyl (3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

tert-butyl (3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 44578307) has the molecular formula C24H29N5O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID44578307
Molecular FormulaC24H29N5O5
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC Nametert-butyl (3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H29N5O5/c1-24(2,3)34-23(32)29-12-19-16(15-7-5-6-8-17(15)27-19)10-20(29)21(30)28-18(22(31)33-4)9-14-11-25-13-26-14/h5-8,11,13,18,20,27H,9-10,12H2,1-4H3,(H,25,26)(H,28,30)/t18-,20-/m0/s1
InChIKeySPNABLDNJCDZFU-ICSRJNTNSA-N
XLogP2.45
TPSA129.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 44578307) is tert-butyl (3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is SPNABLDNJCDZFU-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H29N5O5/c1-24(2,3)34-23(32)29-12-19-16(15-7-5-6-8-17(15)27-19)10-20(29)21(30)28-18(22(31)33-4)9-14-11-25-13-26-14/h5-8,11,13,18,20,27H,9-10,12H2,1-4H3,(H,25,26)(H,28,30)/t18-,20-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
tert-butyl (3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 467.53 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 44578307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).